1-dodecylazepan-2-one

• ChemBase ID: 287296
• Molecular Formular: C18H35NO
• Molecular Mass: 281.4766
• Monoisotopic Mass: 281.27186475
• SMILES: O=C1CCCCCN1CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCN1CCCCCC1=O
• InChI: InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
• InChIKey: AXTGDCSMTYGJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecylazepan-2-one
• IUPAC Traditional name: laurocapram
• Synonyms: N-Dodecylcaprolactam

Database IDs

• CAS Number: 59227-89-3
• PubChem SID: 180672827
• PubChem CID: 42981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4136524
• LogD (pH = 7.4): 5.4136524
• Log P: 5.4136524
• Molar Refractivity: 87.0382 cm^3
• Polarizability: 34.381516 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%