2-oxoethyl 4-methylbenzoate

C10H10O3 — CID 58288903

IUPAC2-oxoethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC=O)cc1
InChIInChI=1S/C10H10O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-6H,7H2,1H3
InChIKeyGSPDCTBCGMHIGG-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.35
Rot. Bonds3

About 2-oxoethyl 4-methylbenzoate

2-oxoethyl 4-methylbenzoate (PubChem CID 58288903) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-oxoethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-oxoethyl 4-methylbenzoate
PubChem CID58288903
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-oxoethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC=O)cc1
InChIInChI=1S/C10H10O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-6H,7H2,1H3
InChIKeyGSPDCTBCGMHIGG-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
sodium;hydride;2-oxoethyl benzoate
CID 173453150
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
but-3-enyl 4-methylbenzoate
CID 13040417
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
pent-4-enyl 4-methylbenzoate
CID 176964104
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 4-methylbenzoate?
The IUPAC name of 2-oxoethyl 4-methylbenzoate (CID 58288903) is 2-oxoethyl 4-methylbenzoate.
What is the SMILES notation for 2-oxoethyl 4-methylbenzoate?
The canonical SMILES for 2-oxoethyl 4-methylbenzoate is Cc1ccc(C(=O)OCC=O)cc1.
What is the InChIKey of 2-oxoethyl 4-methylbenzoate?
The InChIKey is GSPDCTBCGMHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-8-2-4-9(5-3-8)10(12)13-7-6-11/h2-6H,7H2,1H3.
What are the key properties of 2-oxoethyl 4-methylbenzoate?
2-oxoethyl 4-methylbenzoate has a molecular weight of 178.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 4-methylbenzoate is sourced from PubChem (CID 58288903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).