4-cyclohexylbutyl 2-oxopyridine-1-carboxylate

C16H23NO3 — CID 131746473

IUPAC4-cyclohexylbutyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCC1CCCCC1)n1ccccc1=O
InChIInChI=1S/C16H23NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h4,6,11-12,14H,1-3,5,7-10,13H2
InChIKeyUSTJSFNCMRPLBW-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.58
Rot. Bonds5

About 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate

4-cyclohexylbutyl 2-oxopyridine-1-carboxylate (PubChem CID 131746473) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name4-cyclohexylbutyl 2-oxopyridine-1-carboxylate
PubChem CID131746473
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-cyclohexylbutyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCC1CCCCC1)n1ccccc1=O
InChIInChI=1S/C16H23NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h4,6,11-12,14H,1-3,5,7-10,13H2
InChIKeyUSTJSFNCMRPLBW-UHFFFAOYSA-N
XLogP3.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate?
The IUPAC name of 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate (CID 131746473) is 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate?
The canonical SMILES for 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate is O=C(OCCCCC1CCCCC1)n1ccccc1=O.
What is the InChIKey of 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate?
The InChIKey is USTJSFNCMRPLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15-11-4-6-12-17(15)16(19)20-13-7-5-10-14-8-2-1-3-9-14/h4,6,11-12,14H,1-3,5,7-10,13H2.
What are the key properties of 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate?
4-cyclohexylbutyl 2-oxopyridine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutyl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 131746473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).