ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate

C13H17NO5 — CID 142050209

IUPACethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(OC)nc(OC)c1C
InChIInChI=1S/C13H17NO5/c1-6-19-13(16)10(15)9-7(2)11(17-4)14-12(18-5)8(9)3/h6H2,1-5H3
InChIKeyWBKQCBGHMOIYAN-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate

ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate (PubChem CID 142050209) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
PubChem CID142050209
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(OC)nc(OC)c1C
InChIInChI=1S/C13H17NO5/c1-6-19-13(16)10(15)9-7(2)11(17-4)14-12(18-5)8(9)3/h6H2,1-5H3
InChIKeyWBKQCBGHMOIYAN-UHFFFAOYSA-N
XLogP1.46
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate (CID 142050209) is ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c(OC)nc(OC)c1C.
What is the InChIKey of ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate?
The InChIKey is WBKQCBGHMOIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-6-19-13(16)10(15)9-7(2)11(17-4)14-12(18-5)8(9)3/h6H2,1-5H3.
What are the key properties of ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate?
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate has a molecular weight of 267.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate is sourced from PubChem (CID 142050209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).