benzyl 2-(benzyloxy)acetate

• ChemBase ID: 161426
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(COC(=O)COCc2ccccc2)ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C16H16O3/c17-16(19-12-15-9-5-2-6-10-15)13-18-11-14-7-3-1-4-8-14/h1-10H,11-13H2
• InChIKey: KCPVWBOETWMIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)acetate
• IUPAC Traditional name: benzyl 2-(benzyloxy)acetate
• Synonyms: 2-(Phenylmethoxy)acetic Acid Phenylmethyl Ester; NSC 153413; Benzyl Benzyloxyacetate

Database IDs

• CAS Number: 30379-54-5
• PubChem SID: 162255561
• PubChem CID: 290300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1973732
• LogD (pH = 7.4): 3.1973732
• Log P: 3.1973732
• Molar Refractivity: 73.0914 cm^3
• Polarizability: 28.738201 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true