1-(prop-2-yn-1-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 242087
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C(=O)(C1(CC#C)CCC1)O
• Canonical SMILES: C#CCC1(CCC1)C(=O)O
• InChI: InChI=1S/C8H10O2/c1-2-4-8(7(9)10)5-3-6-8/h1H,3-6H2,(H,9,10)
• InChIKey: SMCGRXBUOCSXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(prop-2-yn-1-yl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21921397
• PubChem SID: 164297997
• PubChem CID: 71683266

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2457291
• Log P: 1.639016
• Molar Refractivity: 36.8085 cm^3
• Polarizability: 14.168438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.4042206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5113259

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.288

Product Information

• Purity: 95%