Mrv1572004251601032D          

 17 16  0  0  0  0            999 V2000
   -4.0954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005352

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCC(C)CCO)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+

> <INCHI_KEY>
OOOOFOPLSIWRAR-NTEUORMPSA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.388

> <EXACT_MASS>
224.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.18747274263245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-3,7,11-trimethyldodeca-6,10-dien-1-ol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.411769592333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595770613

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.2887

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7,11-trimethyldodeca-6,10-dien-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-DIHYDROFARNESOL

> <CAS>
51411-24-6

$$$$