Mrv0541 02241209122D          

 14 15  0  0  0  0            999 V2000
   -2.3174    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025408

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1OC(=O)C2CCCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3

> <INCHI_KEY>
TZRMFZSOOVBPPN-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.236774085143956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-octahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.3111565873333326

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085187220167842

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.8988

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-hexahydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-N-Butylhexahydrophthalide

> <CAS>
189504-31-2

> <SYNONYMS>
(3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone; (3S,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone; (3xi,3ax,7ax)-3-Butylhexahydro-1(3H)-isobenzofuranone

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