ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate

C13H19NO2 — CID 66933471

IUPACethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(CC(C)C)c(C)n1
InChIInChI=1S/C13H19NO2/c1-5-16-13(15)12-7-6-11(8-9(2)3)10(4)14-12/h6-7,9H,5,8H2,1-4H3
InChIKeyXLQCHKHMLFLHPM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.77
Rot. Bonds4

About ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate

ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate (PubChem CID 66933471) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate
PubChem CID66933471
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ccc(CC(C)C)c(C)n1
InChIInChI=1S/C13H19NO2/c1-5-16-13(15)12-7-6-11(8-9(2)3)10(4)14-12/h6-7,9H,5,8H2,1-4H3
InChIKeyXLQCHKHMLFLHPM-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate (CID 66933471) is ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate is CCOC(=O)c1ccc(CC(C)C)c(C)n1.
What is the InChIKey of ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate?
The InChIKey is XLQCHKHMLFLHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-16-13(15)12-7-6-11(8-9(2)3)10(4)14-12/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate?
ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-(2-methylpropyl)pyridine-2-carboxylate is sourced from PubChem (CID 66933471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).