5352145
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
    1.2295   -2.0700    0.2781 O   0  0  0  0  0  0  0  0  0  1
    2.4049    0.1075    0.2333 C   0  0  3  0  0  0  0  0  0  2
    3.6408    0.8451   -0.3221 C   0  0  0  0  0  0  0  0  0  3
    4.9066    0.0992    0.0095 C   0  0  0  0  0  0  0  0  0  4
    6.0893    0.6962   -0.1572 C   0  0  0  0  0  0  0  0  0  5
    2.3126   -1.3442   -0.3235 C   0  0  0  0  0  0  0  0  0  6
    1.1782    0.9734   -0.0777 C   0  0  0  0  0  0  0  0  0  7
    7.3645   -0.0519    0.1549 C   0  0  0  0  0  0  0  0  0  8
    8.5846    0.8674   -0.0812 C   0  0  0  0  0  0  0  0  0  9
    6.1487    2.1184   -0.6605 C   0  0  0  0  0  0  0  0  0 10
   -0.1194    0.3822   -0.5685 C   0  0  0  0  0  0  0  0  0 11
    9.8612    0.1110    0.1619 C   0  0  0  0  0  0  0  0  0 12
    1.2708    2.2937    0.0472 C   0  0  0  0  0  0  0  0  0 13
   11.0407    0.7270    0.0658 C   0  0  0  0  0  0  0  0  0 14
   12.3066   -0.0445    0.3007 C   0  0  0  0  0  0  0  0  0 15
   11.1124    2.1916   -0.2777 C   0  0  0  0  0  0  0  0  0 16
    2.5345    0.0670    1.3238 H   0  0  0  0  0  0  0  0  0 17
    3.5494    0.9287   -1.4051 H   0  0  0  0  0  0  0  0  0 18
    3.6886    1.8416    0.1170 H   0  0  0  0  0  0  0  0  0 19
    4.8575   -0.9233    0.3839 H   0  0  0  0  0  0  0  0  0 20
    3.2473   -1.8642   -0.1135 H   0  0  0  0  0  0  0  0  0 21
    2.1546   -1.3009   -1.4011 H   0  0  0  0  0  0  0  0  0 22
    7.3497   -0.3723    1.1966 H   0  0  0  0  0  0  0  0  0 23
    7.4391   -0.9250   -0.4933 H   0  0  0  0  0  0  0  0  0 24
    8.5701    1.2272   -1.1100 H   0  0  0  0  0  0  0  0  0 25
    8.5334    1.7155    0.6016 H   0  0  0  0  0  0  0  0  0 26
    7.1889    2.4355   -0.7332 H   0  0  0  0  0  0  0  0  0 27
    5.6177    2.7718    0.0319 H   0  0  0  0  0  0  0  0  0 28
    5.6822    2.1761   -1.6440 H   0  0  0  0  0  0  0  0  0 29
   -0.8471    1.1789   -0.7226 H   0  0  0  0  0  0  0  0  0 30
   -0.5021   -0.3204    0.1718 H   0  0  0  0  0  0  0  0  0 31
    0.0517   -0.1399   -1.5100 H   0  0  0  0  0  0  0  0  0 32
    9.8227   -0.9477    0.4184 H   0  0  0  0  0  0  0  0  0 33
    2.2094    2.7464    0.3668 H   0  0  0  0  0  0  0  0  0 34
    0.4081    2.9236   -0.1700 H   0  0  0  0  0  0  0  0  0 35
    1.1886   -2.9813   -0.1040 H   0  0  0  0  0  0  0  0  0 36
   13.1640    0.6176    0.1803 H   0  0  0  0  0  0  0  0  0 37
   12.3744   -0.8604   -0.4190 H   0  0  0  0  0  0  0  0  0 38
   12.3021   -0.4520    1.3117 H   0  0  0  0  0  0  0  0  0 39
   12.1551    2.5075   -0.3086 H   0  0  0  0  0  0  0  0  0 40
   10.5806    2.7691    0.4785 H   0  0  0  0  0  0  0  0  0 41
   10.6534    2.3597   -1.2520 H   0  0  0  0  0  0  0  0  0 42
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 11  1  0  0  0
  7 13  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 12  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 14  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-isopropenyl-5,9-dimethyl-deca-4,8-dien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-5,9-dimethyl-2-(1-methylethenyl)-1-deca-4,8-dienol

> <PUBCHEM_IUPAC_NAME>
(4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-5,9-dimethyl-2-prop-1-en-2-yl-deca-4,8-dien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-2-isopropenyl-5,9-dimethyl-deca-4,8-dien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+

> <PUBCHEM_IUPAC_INCHIKEY>
JTSPVWIYQLSMER-NTEUORMPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC(CO)C(=C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC(CO)C(=C)C)/C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  17  3

$$$$
