Mrv0541 05061305422D
16 16 0 0 0 0 999 V2000
-0.3572 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
13 1 1 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031073
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1CCCCCCCCCCC(=O)OC1
> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3
> <INCHI_KEY>
NFNWPPOMMYDNFQ-UHFFFAOYSA-N
> <FORMULA>
C14H26O2
> <MOLECULAR_WEIGHT>
226.355
> <EXACT_MASS>
226.193280076
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
27.31503513214281
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
13-methyl-1-oxacyclotetradecan-2-one
> <ALOGPS_LOGP>
5.11
> <JCHEM_LOGP>
4.5156421170000005
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.033315240715724
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
66.1887
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13-methyl-1-oxacyclotetradecan-2-one
> <JCHEM_VEBER_RULE>
1
$$$$