octyl 6-oxo-1H-pyridine-3-carboxylate

C14H21NO3 — CID 139746456

IUPACoctyl 6-oxo-1H-pyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-14(17)12-8-9-13(16)15-11-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)
InChIKeyZPKNWVPRJWCTMP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.89
Rot. Bonds8

About octyl 6-oxo-1H-pyridine-3-carboxylate

octyl 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 139746456) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is octyl 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameoctyl 6-oxo-1H-pyridine-3-carboxylate
PubChem CID139746456
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameoctyl 6-oxo-1H-pyridine-3-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-14(17)12-8-9-13(16)15-11-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)
InChIKeyZPKNWVPRJWCTMP-UHFFFAOYSA-N
XLogP2.89
TPSA59.16 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 ≤ 52.89
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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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-[(2S)-2-amino-3-methylbutanoyl]oxypropyl 6-oxo-1H-pyridine-3-carboxylate
CID 23387328
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
hexadecyl 4-iodobenzoate
CID 68623259
octadecyl 4-bromobenzoate
CID 543643
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of octyl 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of octyl 6-oxo-1H-pyridine-3-carboxylate (CID 139746456) is octyl 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for octyl 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for octyl 6-oxo-1H-pyridine-3-carboxylate is CCCCCCCCOC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of octyl 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is ZPKNWVPRJWCTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-10-18-14(17)12-8-9-13(16)15-11-12/h8-9,11H,2-7,10H2,1H3,(H,15,16).
What are the key properties of octyl 6-oxo-1H-pyridine-3-carboxylate?
octyl 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 139746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).