2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

• ChemBase ID: 304534
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: [C@@H]1(C(=C)C(=O)O)CC[C@@H](C(=CC1)CCC(=O)C)C
• Canonical SMILES: CC(=O)CCC1=CC[C@@H](CC[C@@H]1C)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1
• InChIKey: NIQIMYXBAQAIAT-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
• Synonyms: 4-Oxobedfordiaic acid; 4-Oxo-1(5),11(13)-xanthadien-12-oic acid

Database IDs

• CAS Number: 68799-38-2

CALCULATED PROPERTIES

• Acid pKa: 4.6949196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1741517
• LogD (pH = 7.4): 0.3963135
• Log P: 3.041614
• Molar Refractivity: 71.7656 cm^3
• Polarizability: 27.727518 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil