3,4-dimethylcyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 30964
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1(=C(CCC(C(=O)O)C1)C)C
• Canonical SMILES: OC(=O)C1CCC(=C(C1)C)C
• InChI: InChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3,(H,10,11)
• InChIKey: RKHBXKQTJHREJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 3,4-dimethylcyclohex-3-ene-1-carboxylic acid
• Synonyms: 3,4-Dimethyl-cyclohex-3-enecarboxylic acid

Database IDs

• MDL Number: MFCD01219076
• PubChem SID: 160994271
• PubChem CID: 11457803

CALCULATED PROPERTIES

• Acid pKa: 4.8783016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3007431
• LogD (pH = 7.4): -0.4673532
• Log P: 2.0149574
• Molar Refractivity: 43.5265 cm^3
• Polarizability: 16.848385 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false