ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate

C16H27NO2 — CID 102046004

IUPACethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCCCCCCN1C=CC(C)C(C(=O)OCC)=C1C
InChIInChI=1S/C16H27NO2/c1-5-7-8-9-11-17-12-10-13(3)15(14(17)4)16(18)19-6-2/h10,12-13H,5-9,11H2,1-4H3
InChIKeyRQHILGDCZOBFAM-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.87
Rot. Bonds7

About ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate

ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate (PubChem CID 102046004) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
PubChem CID102046004
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCCCCCCN1C=CC(C)C(C(=O)OCC)=C1C
InChIInChI=1S/C16H27NO2/c1-5-7-8-9-11-17-12-10-13(3)15(14(17)4)16(18)19-6-2/h10,12-13H,5-9,11H2,1-4H3
InChIKeyRQHILGDCZOBFAM-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 102046008
dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
CID 135053669
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 135039627
ethyl 4-fluoro-1-tridecylpyrrole-3-carboxylate
CID 155368059
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate
CID 143197667
ethyl 1-butyl-2-ethoxy-3,6-dimethyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 102507635
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 141157587
diethyl 1-butyl-4-hydroxy-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 67893451
diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 10175523
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate (CID 102046004) is ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate is CCCCCCN1C=CC(C)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The InChIKey is RQHILGDCZOBFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-7-8-9-11-17-12-10-13(3)15(14(17)4)16(18)19-6-2/h10,12-13H,5-9,11H2,1-4H3.
What are the key properties of ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 102046004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).