3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase ID: 181159
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C1(C(C(C=C(C1C)C)C=C(C)C)C(=O)O)C(=O)O
• Canonical SMILES: CC(=CC1C=C(C)C(C(C1C(=O)O)C(=O)O)C)C
• InChI: InChI=1S/C14H20O4/c1-7(2)5-10-6-8(3)9(4)11(13(15)16)12(10)14(17)18/h5-6,9-12H,1-4H3,(H,15,16)(H,17,18)
• InChIKey: YBNXSKCLVOXLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

Database IDs

• PubChem SID: 164237069
• PubChem CID: 267974

CALCULATED PROPERTIES

• Acid pKa: 4.9343357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5760102
• LogD (pH = 7.4): -1.4922317
• Log P: 2.3389559
• Molar Refractivity: 69.1822 cm^3
• Polarizability: 26.350725 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds