3-(2-ethylhexyl)-1H-pyridin-2-one

C13H21NO — CID 86590729

IUPAC3-(2-ethylhexyl)-1H-pyridin-2-one
SMILESCCCCC(CC)Cc1ccc[nH]c1=O
InChIInChI=1S/C13H21NO/c1-3-5-7-11(4-2)10-12-8-6-9-14-13(12)15/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,14,15)
InChIKeyKBFVFZXQYWLOGG-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.13
Rot. Bonds6

About 3-(2-ethylhexyl)-1H-pyridin-2-one

3-(2-ethylhexyl)-1H-pyridin-2-one (PubChem CID 86590729) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(2-ethylhexyl)-1H-pyridin-2-one
PubChem CID86590729
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-(2-ethylhexyl)-1H-pyridin-2-one
SMILESCCCCC(CC)Cc1ccc[nH]c1=O
InChIInChI=1S/C13H21NO/c1-3-5-7-11(4-2)10-12-8-6-9-14-13(12)15/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,14,15)
InChIKeyKBFVFZXQYWLOGG-UHFFFAOYSA-N
XLogP3.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-1H-pyridin-2-one?
The IUPAC name of 3-(2-ethylhexyl)-1H-pyridin-2-one (CID 86590729) is 3-(2-ethylhexyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(2-ethylhexyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(2-ethylhexyl)-1H-pyridin-2-one is CCCCC(CC)Cc1ccc[nH]c1=O.
What is the InChIKey of 3-(2-ethylhexyl)-1H-pyridin-2-one?
The InChIKey is KBFVFZXQYWLOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-5-7-11(4-2)10-12-8-6-9-14-13(12)15/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-ethylhexyl)-1H-pyridin-2-one?
3-(2-ethylhexyl)-1H-pyridin-2-one has a molecular weight of 207.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-1H-pyridin-2-one is sourced from PubChem (CID 86590729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).