methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate

• ChemBase ID: 44790
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(C(NC(=O)OC)c1ccccc1)(C(=O)C(C)C)(C)C
• Canonical SMILES: COC(=O)NC(C(C(=O)C(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)
• InChIKey: JYMRVVBXWDNNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
• IUPAC Traditional name: methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
• Synonyms: Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)-carbamate; Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpent-1-yl)carbamate; methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate

Database IDs

• CAS Number: 1000018-26-7
• MDL Number: MFCD09864844
• PubChem SID: 162049553
• PubChem CID: 9970733

CALCULATED PROPERTIES

• Acid pKa: 14.262819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9840634
• LogD (pH = 7.4): 3.9840634
• Log P: 3.9840634
• Molar Refractivity: 77.881 cm^3
• Polarizability: 30.712399 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%