2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetic acid

• ChemBase ID: 182740
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1(C(C1CC(=O)C)CC(=O)O)(C)C
• Canonical SMILES: CC(=O)CC1C(C1(C)C)CC(=O)O
• InChI: InChI=1S/C10H16O3/c1-6(11)4-7-8(5-9(12)13)10(7,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)
• InChIKey: HNYVTLBCQRGBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetic acid

Database IDs

• PubChem SID: 164238650
• PubChem CID: 289624

CALCULATED PROPERTIES

• Acid pKa: 4.638513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1565577
• LogD (pH = 7.4): -1.6207345
• Log P: 1.0730897
• Molar Refractivity: 48.0078 cm^3
• Polarizability: 19.034023 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds