1-METHYLCYCLOHEX-4-ENE-1,2-DICARBOXYLIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701004305

Structure

InChI Key IIOYAXLMGNWCQN-UHFFFAOYSA-N
Smiles O=C(O)C1CC=CCC1(C(=O)O)C
InChI
InChI=1/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O4
Molecular Weight 184.07
AlogP 1.13
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 74.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 84029-85-6
NORMAN SUSDAT
PubChem 3019601
CONTENTS