Mrv0541 02241216462D          

 19 19  0  0  0  0            999 V2000
    2.8722   -1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    2.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    0.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  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
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024162

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(=O)C1C(=O)C(O)C(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3

> <INCHI_KEY>
XMZNDMLSWVBOKQ-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.255896372879636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbutanoyl)cyclopentane-1,3-dione

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
3.1717108563333336

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.597680438028537

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5723380757819965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.699725861827872

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
73.09909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbutanoyl)cyclopentane-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Adhumulinic acid

$$$$