Mrv0541 05061308552D
15 15 0 0 0 0 999 V2000
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
10 8 2 0 0 0 0
11 9 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 6 2 0 0 0 0
13 3 1 0 0 0 0
13 8 1 0 0 0 0
13 9 2 0 0 0 0
14 4 1 0 0 0 0
14 7 1 0 0 0 0
15 10 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036164
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC=C(C)C)C1CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3
> <INCHI_KEY>
KKOXKGNSUHTUBV-UHFFFAOYSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.3511
> <EXACT_MASS>
204.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
25.99001056754551
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene
> <ALOGPS_LOGP>
5.77
> <JCHEM_LOGP>
4.8652510809999985
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
71.622
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene
> <JCHEM_VEBER_RULE>
1
$$$$