Mrv0541 05061310162D          

 19 20  0  0  0  0            999 V2000
   -1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    4.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    4.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031542

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCCC1(C)CC2OC(=O)C(=C)C2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3

> <INCHI_KEY>
MIRSLSRVCIOISZ-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.089192224975612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-3-methylidene-6-(4-oxopentyl)-octahydro-1-benzofuran-2,5-dione

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.381977904333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.645149613474977

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.324156149594263

> <JCHEM_PKA_STRONGEST_BASIC>
-6.652524174820898

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
69.6356

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-3-methylidene-6-(4-oxopentyl)-tetrahydro-1-benzofuran-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Umbellifolide

> <CAS>
89026-40-4

$$$$