2-methyloxane-4-carboxylic acid

• ChemBase ID: 191722
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(C1CC(OCC1)C)O
• Canonical SMILES: CC1OCCC(C1)C(=O)O
• InChI: InChI=1S/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: YKGYMBGOLZPBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxane-4-carboxylic acid
• IUPAC Traditional name: 2-methyloxane-4-carboxylic acid
• Synonyms: 2-methyloxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD01547811
• PubChem SID: 164247632
• PubChem CID: 3729256

CALCULATED PROPERTIES

• Acid pKa: 4.5048733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42146245
• LogD (pH = 7.4): -2.1908011
• Log P: 0.6142351
• Molar Refractivity: 35.8132 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): -0.043

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds