2-[(4-ethylcyclohexyl)formamido]acetic acid

• ChemBase ID: 312054
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(NCC(=O)O)C1CCC(CC1)CC
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H19NO3/c1-2-8-3-5-9(6-4-8)11(15)12-7-10(13)14/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: XHYGHVXHVNJCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethylcyclohexyl)formamido]acetic acid
• IUPAC Traditional name: [(4-ethylcyclohexyl)formamido]acetic acid
• Synonyms: N-[(4-ethylcyclohexyl)carbonyl]glycine

Database IDs

• CAS Number: 639463-76-6
• MDL Number: MFCD03725693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04528211
• LogD (pH = 7.4): -1.6192558
• Log P: 1.516461
• Molar Refractivity: 55.799 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2