1-octyl-6-oxopyridine-3-carboxylic acid

C14H21NO3 — CID 43129643

IUPAC1-octyl-6-oxopyridine-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-15-11-12(14(17)18)8-9-13(15)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyVNSRUEPIROAWBU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.91
Rot. Bonds8

About 1-octyl-6-oxopyridine-3-carboxylic acid

1-octyl-6-oxopyridine-3-carboxylic acid (PubChem CID 43129643) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-octyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-octyl-6-oxopyridine-3-carboxylic acid
PubChem CID43129643
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-octyl-6-oxopyridine-3-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-15-11-12(14(17)18)8-9-13(15)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyVNSRUEPIROAWBU-UHFFFAOYSA-N
XLogP2.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-octyl-6-oxopyridine-3-carboxylic acid (CID 43129643) is 1-octyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-octyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-octyl-6-oxopyridine-3-carboxylic acid is CCCCCCCCn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-octyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is VNSRUEPIROAWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-15-11-12(14(17)18)8-9-13(15)16/h8-9,11H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 1-octyl-6-oxopyridine-3-carboxylic acid?
1-octyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 43129643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).