1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione

C20H33NO2 — CID 150468716

IUPAC1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione
SMILESCCCCCCCCCCCC(=O)C(=O)N1C(C)=CCC=C1C
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-9-10-11-12-16-19(22)20(23)21-17(2)14-13-15-18(21)3/h14-15H,4-13,16H2,1-3H3
InChIKeyHRINOTJOBZVCOV-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.52
Rot. Bonds11

About 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione

1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione (PubChem CID 150468716) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione.

Molecular Properties

Compound Name1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione
PubChem CID150468716
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione
SMILESCCCCCCCCCCCC(=O)C(=O)N1C(C)=CCC=C1C
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-9-10-11-12-16-19(22)20(23)21-17(2)14-13-15-18(21)3/h14-15H,4-13,16H2,1-3H3
InChIKeyHRINOTJOBZVCOV-UHFFFAOYSA-N
XLogP5.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione?
The IUPAC name of 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione (CID 150468716) is 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione.
What is the SMILES notation for 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione?
The canonical SMILES for 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione is CCCCCCCCCCCC(=O)C(=O)N1C(C)=CCC=C1C.
What is the InChIKey of 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione?
The InChIKey is HRINOTJOBZVCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-4-5-6-7-8-9-10-11-12-16-19(22)20(23)21-17(2)14-13-15-18(21)3/h14-15H,4-13,16H2,1-3H3.
What are the key properties of 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione?
1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione has a molecular weight of 319.49 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4H-pyridin-1-yl)tridecane-1,2-dione is sourced from PubChem (CID 150468716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).