4-(benzyloxy)phenyl octadecanoate

• ChemBase ID: 109730
• Molecular Formular: C31H46O3
• Molecular Mass: 466.69514
• Monoisotopic Mass: 466.34469533
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-31(32)34-30-25-23-29(24-26-30)33-27-28-20-17-16-18-21-28/h16-18,20-21,23-26H,2-15,19,22,27H2,1H3
• InChIKey: UCRLEKRZANBRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)phenyl octadecanoate
• IUPAC Traditional name: 4-(benzyloxy)phenyl octadecanoate
• Synonyms: 4-BENZYLOXYPHENYL STEARATE

Database IDs

• CAS Number: 6935-23-5
• PubChem SID: 162095546
• PubChem CID: 246519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.516375
• LogD (pH = 7.4): 10.516375
• Log P: 10.516375
• Molar Refractivity: 141.9081 cm^3
• Polarizability: 56.38069 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212361

MP Biomedicals Rare Chemical collection