2-(ethoxycarbonyl)-3-propylhexanoic acid

• ChemBase ID: 80123
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: O=C(C(C(=O)OCC)C(CCC)CCC)O
• Canonical SMILES: CCCC(C(C(=O)OCC)C(=O)O)CCC
• InChI: InChI=1S/C12H22O4/c1-4-7-9(8-5-2)10(11(13)14)12(15)16-6-3/h9-10H,4-8H2,1-3H3,(H,13,14)
• InChIKey: SMGMZCACYMLWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)-3-propylhexanoic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)-3-propylhexanoic acid
• Synonyms: 2-(Ethoxycarbonyl)-3-propylhexanoic acid

Database IDs

• CAS Number: 255714-16-0
• MDL Number: MFCD00829131
• PubChem SID: 162067243
• PubChem CID: 2775831

CALCULATED PROPERTIES

• Acid pKa: 4.5405874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.220945
• LogD (pH = 7.4): 0.44855714
• Log P: 3.2244334
• Molar Refractivity: 60.6336 cm^3
• Polarizability: 24.140818 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true