ethyl 4-pentyl-4H-pyridine-1-carboxylate

C13H21NO2 — CID 13418206

IUPACethyl 4-pentyl-4H-pyridine-1-carboxylate
SMILESCCCCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C13H21NO2/c1-3-5-6-7-12-8-10-14(11-9-12)13(15)16-4-2/h8-12H,3-7H2,1-2H3
InChIKeyZKHZMCLFIKJEQJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-pentyl-4H-pyridine-1-carboxylate

ethyl 4-pentyl-4H-pyridine-1-carboxylate (PubChem CID 13418206) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 4-pentyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-pentyl-4H-pyridine-1-carboxylate
PubChem CID13418206
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 4-pentyl-4H-pyridine-1-carboxylate
SMILESCCCCCC1C=CN(C(=O)OCC)C=C1
InChIInChI=1S/C13H21NO2/c1-3-5-6-7-12-8-10-14(11-9-12)13(15)16-4-2/h8-12H,3-7H2,1-2H3
InChIKeyZKHZMCLFIKJEQJ-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-methylpropyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101898071
Ethyl 3-azaspiro[5.5]undeca-1,4-diene-3-carboxylate
CID 318263
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
Ethyl 3-azaspiro[5.6]dodeca-1,4-diene-3-carboxylate
CID 318262
ethyl 4-cyclohexyl-4H-pyridine-1-carboxylate
CID 20741917
methyl 3-methyl-4-propyl-4H-pyridine-1-carboxylate
CID 59252735
ethyl 4-isopropyl-3-methylpyridine-1(4H)-carboxylate
CID 90317966
Lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10538186
tert-butyl 4-butyl-1(4H)-pyridinecarboxylate
CID 10538187
ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
CID 10797991
3-[(Z)-oct-1-enyl]-5-prop-2-enyl-1,3-oxazinan-2-one
CID 11680396
ethyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12885280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pentyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-pentyl-4H-pyridine-1-carboxylate (CID 13418206) is ethyl 4-pentyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-pentyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-pentyl-4H-pyridine-1-carboxylate is CCCCCC1C=CN(C(=O)OCC)C=C1.
What is the InChIKey of ethyl 4-pentyl-4H-pyridine-1-carboxylate?
The InChIKey is ZKHZMCLFIKJEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-5-6-7-12-8-10-14(11-9-12)13(15)16-4-2/h8-12H,3-7H2,1-2H3.
What are the key properties of ethyl 4-pentyl-4H-pyridine-1-carboxylate?
ethyl 4-pentyl-4H-pyridine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pentyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 13418206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).