3-methyloxolane-2-carboxylic acid

• ChemBase ID: 240694
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C1OCCC1C)O
• Canonical SMILES: CC1CCOC1C(=O)O
• InChI: InChI=1S/C6H10O3/c1-4-2-3-9-5(4)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: IUCKHYBYONQBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxolane-2-carboxylic acid
• IUPAC Traditional name: 3-methyloxolane-2-carboxylic acid
• Synonyms: 3-methyloxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD19231948
• PubChem SID: 164296604
• PubChem CID: 20309791

CALCULATED PROPERTIES

• Acid pKa: 3.9754157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9478393
• LogD (pH = 7.4): -2.5877414
• Log P: 0.5852593
• Molar Refractivity: 30.855 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.571

Product Information

• Purity: 95%