methyl 1-propanoylcyclobutane-1-carboxylate

• ChemBase ID: 247057
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(C(=O)OC)(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1(CCC1)C(=O)OC
• InChI: InChI=1S/C9H14O3/c1-3-7(10)9(5-4-6-9)8(11)12-2/h3-6H2,1-2H3
• InChIKey: QZNFQXSQENWWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-propanoylcyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 1-propanoylcyclobutane-1-carboxylate
• Synonyms: methyl 1-propanoylcyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD21950468
• PubChem SID: 164302967
• PubChem CID: 71683277

CALCULATED PROPERTIES

• Acid pKa: 18.938362
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9247814
• LogD (pH = 7.4): 1.9247814
• Log P: 1.9247814
• Molar Refractivity: 43.8092 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%