1-oxacyclotetradecan-2-one

• ChemBase ID: 181051
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: C1(=O)OCCCCCCCCCCCC1
• Canonical SMILES: O=C1CCCCCCCCCCCCO1
• InChI: InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2
• InChIKey: IUDIJIVSWGWJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxacyclotetradecan-2-one
• IUPAC Traditional name: 1-oxacyclotetradecan-2-one

Database IDs

• PubChem SID: 164236961
• PubChem CID: 15596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.150669
• LogD (pH = 7.4): 4.150669
• Log P: 4.150669
• Molar Refractivity: 61.7171 cm^3
• Polarizability: 24.708204 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds