4-octanamidobutanoic acid

• ChemBase ID: 270194
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C(=O)(NCCCC(=O)O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C12H23NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
• InChIKey: VPSVFGVVDYMKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-octanamidobutanoic acid
• IUPAC Traditional name: 4-octanamidobutanoic acid
• Synonyms: 4-octanamidobutanoic acid

Database IDs

• MDL Number: MFCD11194701
• PubChem SID: 164326104
• PubChem CID: 10105223

CALCULATED PROPERTIES

• Acid pKa: 4.4712367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0541617
• LogD (pH = 7.4): -0.7116794
• Log P: 2.1204243
• Molar Refractivity: 62.5335 cm^3
• Polarizability: 24.569918 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%