4-(4-methylpent-3-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase ID: 180673
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C1(C(C(=O)O)CC=C(C1)CCC=C(C)C)C(=O)O
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: IOFGDWLJZRGXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236583
• PubChem CID: 3768552

CALCULATED PROPERTIES

• Acid pKa: 4.5845547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5791731
• LogD (pH = 7.4): -1.5133065
• Log P: 2.6540549
• Molar Refractivity: 69.287 cm^3
• Polarizability: 26.350725 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds