4-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoic acid

• ChemBase ID: 291972
• Molecular Formular: C14H24O4
• Molecular Mass: 256.33796
• Monoisotopic Mass: 256.16745925
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)O)C(C)C
• InChI: InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1
• InChIKey: BLILOGGUTRWFNI-GRYCIOLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-4-oxobutanoic acid
• Synonyms: 4-(((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)oxy)-4-oxobutanoic acid

Database IDs

• CAS Number: 77341-67-4
• MDL Number: MFCD00002788
• PubChem SID: 180677503
• PubChem CID: 11219061

CALCULATED PROPERTIES

• Acid pKa: 4.694026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.062028
• LogD (pH = 7.4): 0.28418556
• Log P: 2.9302614
• Molar Refractivity: 67.4901 cm^3
• Polarizability: 27.089922 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%