(4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 304210
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: C1C(=CC[C@@H](C1)C(C/C=C/C(C)C)(C)O)C(=O)O
• Canonical SMILES: CC(/C=C/CC([C@@H]1CCC(=CC1)C(=O)O)(O)C)C
• InChI: InChI=1S/C15H24O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h4-6,11,13,18H,7-10H2,1-3H3,(H,16,17)/b5-4+/t13-,15?/m0/s1
• InChIKey: GQGLZOOVDFPNCP-KLTRHITRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: (4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• Synonyms: 7-Hydroxy-2,9-bisaboladien-15-oic acid; BBP00322

CALCULATED PROPERTIES

• Acid pKa: 4.6965923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2812934
• LogD (pH = 7.4): 0.50346494
• Log P: 3.147316
• Molar Refractivity: 74.1713 cm^3
• Polarizability: 28.27356 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil