(1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylic acid

• ChemBase ID: 281613
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1([C@H](C[C@H]1C(=O)C)C(=O)O)(C)C
• Canonical SMILES: CC(=O)[C@@H]1C[C@@H](C1(C)C)C(=O)O
• InChI: InChI=1S/C9H14O3/c1-5(10)6-4-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)/t6-,7+/m0/s1
• InChIKey: VZUKBNZKASVATD-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylic acid
• Synonyms: (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD18829754
• PubChem SID: 180667144
• PubChem CID: 10630987

CALCULATED PROPERTIES

• Acid pKa: 4.505034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10490342
• LogD (pH = 7.4): -1.6644505
• Log P: 1.1404555
• Molar Refractivity: 43.4586 cm^3
• Polarizability: 17.203985 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%