Mrv0541 05061310532D
20 20 0 0 0 0 999 V2000
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 6 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 8 1 0 0 0 0
17 3 2 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
18 4 1 0 0 0 0
18 12 2 0 0 0 0
18 13 1 0 0 0 0
19 5 1 0 0 0 0
19 11 1 0 0 0 0
20 14 2 0 0 0 0
20 15 1 0 0 0 0
20 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039155
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)\C=C\CC(=C)CCCC(C)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H30/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h6,8,12-16,19H,3,7,9-11H2,1-2,4-5H3/b8-6+
> <INCHI_KEY>
KVCMFLFVCBKBMA-SOFGYWHQSA-N
> <FORMULA>
C20H30
> <MOLECULAR_WEIGHT>
270.4522
> <EXACT_MASS>
270.23475096
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
35.20211185377226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-methyl-4-[(8E)-10-methyl-6-methylideneundec-8-en-2-yl]benzene
> <ALOGPS_LOGP>
7.51
> <JCHEM_LOGP>
7.152696400999999
> <ALOGPS_LOGS>
-6.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
92.08929999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.64e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[(8E)-10-methyl-6-methylideneundec-8-en-2-yl]benzene
> <JCHEM_VEBER_RULE>
1
$$$$