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

• ChemBase ID: 304165
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1C(=CC[C@@H](C1)/C(=C/C(=O)CC(C)C)/C)C(=O)O
• Canonical SMILES: CC(CC(=O)/C=C(/[C@@H]1CCC(=CC1)C(=O)O)\C)C
• InChI: InChI=1S/C15H22O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,17,18)/b11-9+/t12-/m0/s1
• InChIKey: IVWKCWHRLFIGCR-ZKQHCESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(2E)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: (4R)-4-[(2E)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• Synonyms: 9-Oxo-2,7-bisaboladien-15-oic acid

Database IDs

• CAS Number: 93888-59-6

CALCULATED PROPERTIES

• Acid pKa: 4.5700474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6222823
• LogD (pH = 7.4): 0.8478885
• Log P: 3.5993927
• Molar Refractivity: 72.8407 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: Powder

Product Information

• Purity: 97.0