ethyl 4-(2-acetyloxyethyl)benzoate

C13H16O4 — CID 70067514

IUPACethyl 4-(2-acetyloxyethyl)benzoate
SMILESCCOC(=O)c1ccc(CCOC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-3-16-13(15)12-6-4-11(5-7-12)8-9-17-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeySFFMELAWJOPPAO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-(2-acetyloxyethyl)benzoate

ethyl 4-(2-acetyloxyethyl)benzoate (PubChem CID 70067514) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 4-(2-acetyloxyethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-acetyloxyethyl)benzoate
PubChem CID70067514
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 4-(2-acetyloxyethyl)benzoate
SMILESCCOC(=O)c1ccc(CCOC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-3-16-13(15)12-6-4-11(5-7-12)8-9-17-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeySFFMELAWJOPPAO-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(2-acetyloxyethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
2-(4-prop-1-en-2-ylphenyl)ethyl 4-prop-1-en-2-ylbenzoate
CID 162070646
2-(4-butylphenyl)ethyl acetate
CID 91655434
ethyl 4-octylbenzoate
CID 19591720
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
2-phenylethyl acetate
CID 7654
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetyloxyethyl)benzoate?
The IUPAC name of ethyl 4-(2-acetyloxyethyl)benzoate (CID 70067514) is ethyl 4-(2-acetyloxyethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-acetyloxyethyl)benzoate?
The canonical SMILES for ethyl 4-(2-acetyloxyethyl)benzoate is CCOC(=O)c1ccc(CCOC(C)=O)cc1.
What is the InChIKey of ethyl 4-(2-acetyloxyethyl)benzoate?
The InChIKey is SFFMELAWJOPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-13(15)12-6-4-11(5-7-12)8-9-17-10(2)14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-(2-acetyloxyethyl)benzoate?
ethyl 4-(2-acetyloxyethyl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetyloxyethyl)benzoate is sourced from PubChem (CID 70067514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).