Mrv0541 05061309372D
16 15 0 0 0 0 999 V2000
1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9217 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2072 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7783 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4927 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0638 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2072 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3493 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
11 10 1 0 0 0 0
12 2 2 0 0 0 0
12 3 1 0 0 0 0
12 8 1 0 0 0 0
13 4 1 0 0 0 0
13 9 1 0 0 0 0
13 10 1 0 0 0 0
14 7 1 0 0 0 0
15 14 2 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037188
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(=O)OCCC(C)CCCC(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3
> <INCHI_KEY>
PYGYQOOIXMJQOJ-UHFFFAOYSA-N
> <FORMULA>
C14H26O2
> <MOLECULAR_WEIGHT>
226.355
> <EXACT_MASS>
226.193280076
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
28.339883961842254
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl butanoate
> <ALOGPS_LOGP>
4.66
> <JCHEM_LOGP>
4.39621891
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0326397102758875
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
67.79299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.53e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-7-en-1-yl butanoate
> <JCHEM_VEBER_RULE>
1
$$$$