Mrv1533004251523522D
22 22 0 0 0 0 999 V2000
-4.3974 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
10 22 1 0 0 0 0
9 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254613
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCC1=C(CCCCCCCC(=O)OC)C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h3-17H2,1-2H3
> <INCHI_KEY>
CMRNMZJAUFXOQF-UHFFFAOYSA-N
> <FORMULA>
C20H36O2
> <MOLECULAR_WEIGHT>
308.506
> <EXACT_MASS>
308.271530399
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
40.78719551228779
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate
> <ALOGPS_LOGP>
6.94
> <JCHEM_LOGP>
6.508120482666666
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
94.3321
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-(2-octylcycloprop-1-en-1-yl)octanoate
> <JCHEM_VEBER_RULE>
0
$$$$