ethyl 4-acetylbenzoate

C11H12O3 — CID 600911

IUPACethyl 4-acetylbenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKeyGLOAPLPTWAXAIG-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.07
Rot. Bonds3

About ethyl 4-acetylbenzoate

ethyl 4-acetylbenzoate (PubChem CID 600911) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 4-acetylbenzoate.

Molecular Properties

Compound Nameethyl 4-acetylbenzoate
PubChem CID600911
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 4-acetylbenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKeyGLOAPLPTWAXAIG-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-acetylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylbenzoate?
The IUPAC name of ethyl 4-acetylbenzoate (CID 600911) is ethyl 4-acetylbenzoate.
What is the SMILES notation for ethyl 4-acetylbenzoate?
The canonical SMILES for ethyl 4-acetylbenzoate is CCOC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 4-acetylbenzoate?
The InChIKey is GLOAPLPTWAXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-9(5-7-10)8(2)12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-acetylbenzoate?
ethyl 4-acetylbenzoate has a molecular weight of 192.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylbenzoate is sourced from PubChem (CID 600911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).