2-methyloxolane-3-carboxylic acid

• ChemBase ID: 235358
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(C(=O)O)C(OCC1)C
• Canonical SMILES: CC1OCCC1C(=O)O
• InChI: InChI=1S/C6H10O3/c1-4-5(6(7)8)2-3-9-4/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: YXVATTQXDIZNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982019
• PubChem SID: 164291268
• PubChem CID: 66653552

CALCULATED PROPERTIES

• Acid pKa: 4.3497252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8525787
• LogD (pH = 7.4): -2.6006656
• Log P: 0.3255739
• Molar Refractivity: 31.0582 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): 0.177

Product Information

• Purity: 95%