ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate

C13H16O5 — CID 117383449

IUPACethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(OC)ccc(OC)c1C
InChIInChI=1S/C13H16O5/c1-5-18-13(15)12(14)11-8(2)9(16-3)6-7-10(11)17-4/h6-7H,5H2,1-4H3
InChIKeyOUYBRACDCAFWNG-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate

ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate (PubChem CID 117383449) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
PubChem CID117383449
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(OC)ccc(OC)c1C
InChIInChI=1S/C13H16O5/c1-5-18-13(15)12(14)11-8(2)9(16-3)6-7-10(11)17-4/h6-7H,5H2,1-4H3
InChIKeyOUYBRACDCAFWNG-UHFFFAOYSA-N
XLogP1.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
CID 117484704
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
CID 117352678
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
CID 142050209
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
CID 117489496
ethyl 2-[6-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]-2-oxoacetate
CID 117497753
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate (CID 117383449) is ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(OC)ccc(OC)c1C.
What is the InChIKey of ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate?
The InChIKey is OUYBRACDCAFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-18-13(15)12(14)11-8(2)9(16-3)6-7-10(11)17-4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate?
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate has a molecular weight of 252.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117383449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).