2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enoic acid

• ChemBase ID: 126444
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CC1=CC[C@@H](CC1=O)C(=C)C(=O)O
• Canonical SMILES: OC(=O)C(=C)[C@H]1CC=C(C(=O)C1)C
• InChI: InChI=1S/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3,8H,2,4-5H2,1H3,(H,12,13)/t8-/m0/s1
• InChIKey: BPJKNHQCPHBIAR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enoic acid
• Synonyms: Carvonic acid

Database IDs

• CAS Number: 362483-06-5
• PubChem SID: 162220778
• PubChem CID: 71308172
• Chemspider ID: 27330306
• Wikipedia Title: Carvonic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.588915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7839099
• LogD (pH = 7.4): -0.9915281
• Log P: 1.7442219
• Molar Refractivity: 48.8907 cm^3
• Polarizability: 18.539867 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true