1,13-bis(benzyloxy)tridecan-7-one

• ChemBase ID: 162186
• Molecular Formular: C27H38O3
• Molecular Mass: 410.58882
• Monoisotopic Mass: 410.28209508
• SMILES: C(CCCCCC(=O)CCCCCCOCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
• InChI: InChI=1S/C27H38O3/c28-27(19-11-1-3-13-21-29-23-25-15-7-5-8-16-25)20-12-2-4-14-22-30-24-26-17-9-6-10-18-26/h5-10,15-18H,1-4,11-14,19-24H2
• InChIKey: BJRWCOBRUFZJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,13-bis(benzyloxy)tridecan-7-one
• IUPAC Traditional name: 1,13-bis(benzyloxy)tridecan-7-one
• Synonyms: 1,13-Bis(phenylmethoxy)-7-tridecanone; 1,13-Bisbenzyloxy-7-tridecanone

Database IDs

• CAS Number: 1217082-18-2
• PubChem SID: 162256321
• PubChem CID: 53434857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9257426
• LogD (pH = 7.4): 6.9257426
• Log P: 6.9257426
• Molar Refractivity: 124.8416 cm^3
• Polarizability: 49.032608 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil