Mrv0541 02241209052D          

  9  9  0  0  0  0            999 V2000
   -2.1338    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.0990    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
  4  8  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
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003941

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3

> <INCHI_KEY>
VLSVVMPLPMNWBH-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.169291261219772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-propyloxolan-2-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.5332173903333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04255210337142

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
33.8519

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-propyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4987

> <NAME>
Dihydro-5-propyl-2(3H)-furanone

> <CAS>
57129-71-2

> <SYNONYMS>
(+/-)-4-Heptanolide; (+/-)-Dihydro-5-propyl-2(3H)-furanone; (+/-)-gamma-propyl-gamma-butyrolactone; 1,4-Heptanolide; 4-Hydroxyheptanoic acid, gamma-lactone; 4-Propyl-4-hydroxybutanoic acid lactone; 4-Propyl-gamma-butyrolactone; 5-Propyl-tetrahydro-furan-2-one; 5-propyloxolan-2-one; Dihydro-5-propyl-2(3H)-Furanone; dihydro-5-Propyl-2(3H)-furanone; gamma-Heptalactone; gamma-Heptanolactone; gamma-Propiobutyrolactone; gamma-Propyl-gamma-butyrolactone; Heptan-4-olide; Heptanolide-4,1; xi-Dihydro-5-propyl-2(3H)-furanone

> <TYPES>
Food Toxin; Plant Toxin; Metabolite; Natural Compound

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