Mrv0541 02241210282D          

 20 20  0  0  0  0            999 V2000
    0.8089   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030830

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CCC(\C=C1/C(=O)C=CC1(C)O)C(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+

> <INCHI_KEY>
ARZDSTJTDVJYCF-XYOKQWHBSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.391765705253746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2908081929999997

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.815826822688074

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449991008608951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.316882629650249

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
75.00319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Achimilic acid

> <CAS>
110732-04-2

> <SYNONYMS>
Achimillic acid A; Achimillic acid B; Achimillic acid C

$$$$