dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate

C16H25NO4 — CID 135053669

IUPACdimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCCCN1C=CC(C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-6-7-8-10-17-11-9-12(2)13(15(18)20-3)14(17)16(19)21-4/h9,11-12H,5-8,10H2,1-4H3
InChIKeyHKJNSTRTKRPCNU-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.63
Rot. Bonds7

About dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 135053669) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID135053669
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namedimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCCCCCN1C=CC(C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-6-7-8-10-17-11-9-12(2)13(15(18)20-3)14(17)16(19)21-4/h9,11-12H,5-8,10H2,1-4H3
InChIKeyHKJNSTRTKRPCNU-UHFFFAOYSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
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methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 102046008
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
dimethyl 3-hexylcyclobutene-1,2-dicarboxylate
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CID 19738257
methyl benzoate;pentane
CID 142510193
methyl 3-butyl-4,6-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42632149
dimethyl (1S,4R)-3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 11086674
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 85393824

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate (CID 135053669) is dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate is CCCCCCN1C=CC(C)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is HKJNSTRTKRPCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-6-7-8-10-17-11-9-12(2)13(15(18)20-3)14(17)16(19)21-4/h9,11-12H,5-8,10H2,1-4H3.
What are the key properties of dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 135053669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).