1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid

C15H21NO3 — CID 107007551

IUPAC1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
SMILESC=CCCCCCn1c(C)cc(C)c(C(=O)O)c1=O
InChIInChI=1S/C15H21NO3/c1-4-5-6-7-8-9-16-12(3)10-11(2)13(14(16)17)15(18)19/h4,10H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyFBEZFLLLIBBBQA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.91
Rot. Bonds7

About 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid

1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid (PubChem CID 107007551) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
PubChem CID107007551
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid
SMILESC=CCCCCCn1c(C)cc(C)c(C(=O)O)c1=O
InChIInChI=1S/C15H21NO3/c1-4-5-6-7-8-9-16-12(3)10-11(2)13(14(16)17)15(18)19/h4,10H,1,5-9H2,2-3H3,(H,18,19)
InChIKeyFBEZFLLLIBBBQA-UHFFFAOYSA-N
XLogP2.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid (CID 107007551) is 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid is C=CCCCCCn1c(C)cc(C)c(C(=O)O)c1=O.
What is the InChIKey of 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is FBEZFLLLIBBBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-5-6-7-8-9-16-12(3)10-11(2)13(14(16)17)15(18)19/h4,10H,1,5-9H2,2-3H3,(H,18,19).
What are the key properties of 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid?
1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-4,6-dimethyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 107007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).