Mrv0541 05061309222D          

 20 20  0  0  0  0            999 V2000
    1.1864   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    2.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015797

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1CC\C(C)=C/CC\C(C)=C/C\C=C(/C)\C=C/1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10+,19-11-

> <INCHI_KEY>
DMHADBQKVWXPPM-ZRMRITCRSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.318079721547164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3E,6Z,10Z)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
6.524965355999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
95.4246

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3E,6Z,10Z)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015797

> <GENERIC_NAME>
Cembrene

$$$$