3-ethylheptanoic acid

• ChemBase ID: 276257
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(=O)(CC(CC)CCCC)O
• Canonical SMILES: CCCCC(CC(=O)O)CC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChIKey: MCLMZMISZCYBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylheptanoic acid
• IUPAC Traditional name: 3-ethylheptanoic acid
• Synonyms: 3-ethylheptanoic acid

Database IDs

• MDL Number: MFCD00060838
• PubChem SID: 164332167
• PubChem CID: 139715

CALCULATED PROPERTIES

• Acid pKa: 5.225337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5275717
• LogD (pH = 7.4): 0.8282684
• Log P: 2.9870524
• Molar Refractivity: 44.8242 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%