3-methyloxane-3-carboxylic acid

• ChemBase ID: 247592
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(C(=O)O)(COCCC1)C
• Canonical SMILES: OC(=O)C1(C)CCCOC1
• InChI: InChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: GYXCLKMUISFKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxane-3-carboxylic acid
• IUPAC Traditional name: 3-methyloxane-3-carboxylic acid
• Synonyms: 3-methyloxane-3-carboxylic acid

Database IDs

• MDL Number: MFCD12406617
• PubChem SID: 164303502
• PubChem CID: 63015586

CALCULATED PROPERTIES

• Acid pKa: 4.430399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19402222
• LogD (pH = 7.4): -1.9548018
• Log P: 0.90958184
• Molar Refractivity: 35.7414 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

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%