ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate

C13H16O4 — CID 82553694

IUPACethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C13H16O4/c1-4-16-10-6-7-11(9(3)8-10)12(14)13(15)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDOEJPGAZCQWBBE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.14
Rot. Bonds5

About ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate

ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate (PubChem CID 82553694) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
PubChem CID82553694
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C13H16O4/c1-4-16-10-6-7-11(9(3)8-10)12(14)13(15)17-5-2/h6-8H,4-5H2,1-3H3
InChIKeyDOEJPGAZCQWBBE-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
2,4-diethoxybenzamide
CID 17145726
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
1-[4-(4-ethoxyphenyl)-2-methylphenyl]ethanone
CID 20716256
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383431
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate (CID 82553694) is ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OCC)cc1C.
What is the InChIKey of ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate?
The InChIKey is DOEJPGAZCQWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-16-10-6-7-11(9(3)8-10)12(14)13(15)17-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate?
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate has a molecular weight of 236.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 82553694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).