9-nonanamidononanoic acid

• ChemBase ID: 184267
• Molecular Formular: C18H35NO3
• Molecular Mass: 313.4754
• Monoisotopic Mass: 313.26169399
• SMILES: C(=O)(NCCCCCCCCC(=O)O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)NCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H35NO3/c1-2-3-4-5-8-11-14-17(20)19-16-13-10-7-6-9-12-15-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
• InChIKey: LBLRFMGPVGKMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-nonanamidononanoic acid
• IUPAC Traditional name: 9-nonanamidononanoic acid

Database IDs

• PubChem SID: 164240177
• PubChem CID: 3759034

CALCULATED PROPERTIES

• Acid pKa: 4.9652553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.142291
• LogD (pH = 7.4): 2.3850794
• Log P: 4.787836
• Molar Refractivity: 90.1395 cm^3
• Polarizability: 35.599537 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds