Mrv0541 02241214262D          

 11 11  0  0  0  0            999 V2000
   -0.2472   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.5778    0.0000 O   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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  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  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01605

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCC1OC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
WNVCMFHPRIBNCW-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.112672490836097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-butyl-4-methyloxolan-2-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.3427588816666662

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106565579531

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-methyl-4-octanolide

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01605

> <GENERIC_NAME>
3-Methyl-4-octanolide

> <SYNONYMS>
2(3H)-Furanone, dihydro, 5-butyl-4-methyl; 5-Butyl-4-methyldihydro-2(3H)-furanone; 5-Butyldihydro-4-methyl-2(3H)-furanone; 5-butyldihydro-4-methylfuran-2(3H)-one

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