445070
  DSViewer          3D                             0

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    8.3914   -0.0064    0.0001 C   0  0  0  0  0  0  0  0  0  4
    4.7361   -0.8268    0.0001 C   0  0  0  0  0  0  0  0  0  5
   10.9005    0.0895    0.0001 C   0  0  0  0  0  0  0  0  0  6
    7.2129   -0.6297    0.0001 C   0  0  0  0  0  0  0  0  0  7
    3.4286   -0.0737    0.0001 C   0  0  0  0  0  0  0  0  0  8
    8.4541    1.5021    0.0001 C   0  0  0  0  0  0  0  0  0  9
   12.1425   -0.7578    0.0001 C   0  0  0  0  0  0  0  0  0 10
   13.3516   -0.1961    0.0001 C   0  0  0  0  0  0  0  0  0 11
    3.4155    1.4357    0.0001 C   0  0  0  0  0  0  0  0  0 12
    2.2822   -0.7546    0.0001 C   0  0  0  0  0  0  0  0  0 13
    0.9610   -0.0360    0.0001 C   0  0  0  0  0  0  0  0  0 14
   14.5755   -1.0651    0.0001 C   0  0  0  0  0  0  0  0  0 15
   13.4989    1.3019    0.0001 C   0  0  0  0  0  0  0  0  0 16
    9.6784   -1.4536    0.8902 H   0  0  0  0  0  0  0  0  0 17
    9.6784   -1.4536   -0.8900 H   0  0  0  0  0  0  0  0  0 18
    5.8844    0.7787   -0.8900 H   0  0  0  0  0  0  0  0  0 19
    5.8844    0.7787    0.8903 H   0  0  0  0  0  0  0  0  0 20
    4.7877   -1.4537   -0.8901 H   0  0  0  0  0  0  0  0  0 21
    4.7877   -1.4538    0.8902 H   0  0  0  0  0  0  0  0  0 22
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   10.8891    0.7185    0.8903 H   0  0  0  0  0  0  0  0  0 24
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M  END
> <PUBCHEM_COMPOUND_CID>
445070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,6E)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol

> <PUBCHEM_IUPAC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

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

> <PUBCHEM_IUPAC_INCHIKEY>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC/C(=C/CO)/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>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$
