5-Hydroxyhexanoic acid lactone.mol
  Mrv1652305271900082D          

  8  8  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000453

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3

> <INCHI_KEY>
RZTOWFMDBDPERY-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.122193225175327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyloxan-2-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.010694995333333

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0409063905943965

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.327900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanolactone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000453

> <GENERIC_NAME>
Delta-Hexanolactone

> <SYNONYMS>
(RS)-delta-Hexalactone; 5-Hexanolide; 5-hydroxy-Hexanoate; 5-hydroxy-Hexanoic acid; 5-hydroxy-Hexanoic acid lactone; 5-Hydroxyhexanoate; 5-Hydroxyhexanoic acid; 5-Hydroxyhexanoic acid lactone; 6-Methyl-d-valerolactone; 6-Methylvalerolactone; delta-Caprolactone; delta-Hexalactone; delta-Hexanolactone; delta-Hexanolide; delta-Methyl-delta-valerolactone; Hexanolactone; Tetrahydro-6-methyl-2H-pyran-2-one

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