benzyl 3-acetyloxybenzoate

C16H14O4 — CID 11334719

IUPACbenzyl 3-acetyloxybenzoate
SMILESCC(=O)Oc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H14O4/c1-12(17)20-15-9-5-8-14(10-15)16(18)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyTXTFETGNOUFOFW-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.97
Rot. Bonds4

About benzyl 3-acetyloxybenzoate

benzyl 3-acetyloxybenzoate (PubChem CID 11334719) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is benzyl 3-acetyloxybenzoate.

Molecular Properties

Compound Namebenzyl 3-acetyloxybenzoate
PubChem CID11334719
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namebenzyl 3-acetyloxybenzoate
SMILESCC(=O)Oc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C16H14O4/c1-12(17)20-15-9-5-8-14(10-15)16(18)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyTXTFETGNOUFOFW-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-acetyloxybenzoate
CID 734064
benzyl 3-(4-bromo-3-methylphenoxy)benzoate
CID 58853613
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
methyl 3-acetyloxybenzoate
CID 577969
benzyl 3-tert-butylbenzoate
CID 59132221
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
hydrazinyl 3-acetyloxybenzoate
CID 70292592
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyloxybenzoate?
The IUPAC name of benzyl 3-acetyloxybenzoate (CID 11334719) is benzyl 3-acetyloxybenzoate.
What is the SMILES notation for benzyl 3-acetyloxybenzoate?
The canonical SMILES for benzyl 3-acetyloxybenzoate is CC(=O)Oc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-acetyloxybenzoate?
The InChIKey is TXTFETGNOUFOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-12(17)20-15-9-5-8-14(10-15)16(18)19-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3.
What are the key properties of benzyl 3-acetyloxybenzoate?
benzyl 3-acetyloxybenzoate has a molecular weight of 270.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyloxybenzoate is sourced from PubChem (CID 11334719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).