1-(2-methoxyethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 241430
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(=O)O)(CC1)CCOC
• Canonical SMILES: COCCC1(CC1)C(=O)O
• InChI: InChI=1S/C7H12O3/c1-10-5-4-7(2-3-7)6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: IJPWKHUTMBLTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2-methoxyethyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21669750
• PubChem SID: 164297340
• PubChem CID: 66023970

CALCULATED PROPERTIES

• Acid pKa: 4.4575725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31523612
• LogD (pH = 7.4): -2.0794861
• Log P: 0.7634814
• Molar Refractivity: 35.8248 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%