Mrv0541 05061311212D          

 20 20  0  0  0  0            999 V2000
    1.3899   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6935    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  1  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  1  0  0  0  0
 18 12  2  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  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033032

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\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/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12-,19-11-,20-14-

> <INCHI_KEY>
UJUWZMUCEGGBOH-CXDHOTJMSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.4681

> <EXACT_MASS>
272.250401024

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15532509437216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3Z,7Z,11Z)-1,7,11-trimethyl-4-(propan-2-yl)cyclotetradeca-1,3,7,11-tetraene

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
6.481307531333332

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
95.158

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3Z,7Z,11Z)-4-isopropyl-1,7,11-trimethylcyclotetradeca-1,3,7,11-tetraene

> <JCHEM_VEBER_RULE>
1

> <NAME>
gamma-Pinacene

> <CAS>
37905-11-6

> <SYNONYMS>
beta-Pinacene

$$$$