2-propyloxane-4-carboxylic acid

• ChemBase ID: 183992
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C1CC(OCC1)CCC)O
• Canonical SMILES: CCCC1CC(CCO1)C(=O)O
• InChI: InChI=1S/C9H16O3/c1-2-3-8-6-7(9(10)11)4-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: SJSIHSLNLYLNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01546614
• PubChem SID: 164239902
• PubChem CID: 3619356

CALCULATED PROPERTIES

• Acid pKa: 4.68214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7028174
• LogD (pH = 7.4): -1.0750425
• Log P: 1.5813261
• Molar Refractivity: 44.9382 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.015

Product Information

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