2-ethyloxane-4-carboxylic acid

• ChemBase ID: 247424
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C1CC(OCC1)CC)O
• Canonical SMILES: CCC1OCCC(C1)C(=O)O
• InChI: InChI=1S/C8H14O3/c1-2-7-5-6(8(9)10)3-4-11-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: KAMBMTCSYGVFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19651745
• PubChem SID: 164303334
• PubChem CID: 64099938

CALCULATED PROPERTIES

• Acid pKa: 4.602064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18810678
• LogD (pH = 7.4): -1.5879483
• Log P: 1.1367575
• Molar Refractivity: 40.3372 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%