benzyl 4-acetylbenzoate

C16H14O3 — CID 590101

IUPACbenzyl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-12(17)14-7-9-15(10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyMJOALHSDHALYGJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.25
Rot. Bonds4

About benzyl 4-acetylbenzoate

benzyl 4-acetylbenzoate (PubChem CID 590101) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is benzyl 4-acetylbenzoate.

Molecular Properties

Compound Namebenzyl 4-acetylbenzoate
PubChem CID590101
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namebenzyl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-12(17)14-7-9-15(10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyMJOALHSDHALYGJ-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl benzoate
CID 2345
benzyl acetate;benzyl benzoate
CID 158805672
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-bromobenzoate
CID 603177
benzyl 4-dimethylboranylbenzoate
CID 58436969
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl benzoate;2-phenylacetic acid
CID 70386781

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetylbenzoate?
The IUPAC name of benzyl 4-acetylbenzoate (CID 590101) is benzyl 4-acetylbenzoate.
What is the SMILES notation for benzyl 4-acetylbenzoate?
The canonical SMILES for benzyl 4-acetylbenzoate is CC(=O)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-acetylbenzoate?
The InChIKey is MJOALHSDHALYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-12(17)14-7-9-15(10-8-14)16(18)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of benzyl 4-acetylbenzoate?
benzyl 4-acetylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetylbenzoate is sourced from PubChem (CID 590101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).