5275520
  DSViewer          3D                             0

 28 27  0  0  0  0  0  0  0  0999 V2000
   11.0966    0.8268   -0.0003 O   0  0  0  0  0  0  0  0  0  1
   10.1465   -1.2234   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    6.1772    0.7850    0.0003 C   0  0  0  0  0  0  0  0  0  3
    4.9463   -0.1443    0.0003 C   0  0  0  0  0  0  0  0  0  4
    7.4494   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  5
    3.6871    0.6752    0.0006 C   0  0  0  0  0  0  0  0  0  6
    2.4941    0.0797    0.0007 C   0  0  0  0  0  0  0  0  0  7
    7.3578   -1.5390   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    8.6217    0.6271   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    1.2453    0.9119    0.0010 C   0  0  0  0  0  0  0  0  0 10
    2.3908   -1.4225    0.0007 C   0  0  0  0  0  0  0  0  0 11
    9.9790    0.0005   -0.0003 C   0  0  0  0  0  0  0  0  0 12
    6.1526    1.4138   -0.8898 H   0  0  0  0  0  0  0  0  0 13
    6.1529    1.4136    0.8905 H   0  0  0  0  0  0  0  0  0 14
    4.9681   -0.7729   -0.8898 H   0  0  0  0  0  0  0  0  0 15
    4.9683   -0.7731    0.8904 H   0  0  0  0  0  0  0  0  0 16
    3.7492    1.7634    0.0006 H   0  0  0  0  0  0  0  0  0 17
    8.3613   -1.9644   -0.0003 H   0  0  0  0  0  0  0  0  0 18
    6.8228   -1.8710   -0.8900 H   0  0  0  0  0  0  0  0  0 19
    6.8231   -1.8712    0.8897 H   0  0  0  0  0  0  0  0  0 20
    8.5794    1.7163    0.0001 H   0  0  0  0  0  0  0  0  0 21
    0.3727    0.2588    0.0011 H   0  0  0  0  0  0  0  0  0 22
    1.2273    1.5412   -0.8889 H   0  0  0  0  0  0  0  0  0 23
    1.2276    1.5412    0.8908 H   0  0  0  0  0  0  0  0  0 24
    1.3408   -1.7150    0.0009 H   0  0  0  0  0  0  0  0  0 25
    2.8785   -1.8207    0.8905 H   0  0  0  0  0  0  0  0  0 26
    2.8782   -1.8207   -0.8893 H   0  0  0  0  0  0  0  0  0 27
   11.9155    0.2707   -0.0005 H   0  0  0  0  0  0  0  0  0 28
  1 12  1  0  0  0
  1 28  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  8  1  0  0  0
  5  9  2  0  0  0
  6  7  2  0  0  0
  6 17  1  0  0  0
  7 10  1  0  0  0
  7 11  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 12  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5275520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAgAAAACAAAAEgABAIAAQAAEAAAgAAIEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3,7-dimethylocta-2,6-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
168.115

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
168.233

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CC(=O)O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$
