3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one

C13H21NO2 — CID 82526643

IUPAC3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one
SMILESCC(C)CCn1cccc(C(C)(C)O)c1=O
InChIInChI=1S/C13H21NO2/c1-10(2)7-9-14-8-5-6-11(12(14)15)13(3,4)16/h5-6,8,10,16H,7,9H2,1-4H3
InChIKeyTWKGSRHVEYBZOD-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds4

About 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one

3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one (PubChem CID 82526643) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one
PubChem CID82526643
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one
SMILESCC(C)CCn1cccc(C(C)(C)O)c1=O
InChIInChI=1S/C13H21NO2/c1-10(2)7-9-14-8-5-6-11(12(14)15)13(3,4)16/h5-6,8,10,16H,7,9H2,1-4H3
InChIKeyTWKGSRHVEYBZOD-UHFFFAOYSA-N
XLogP2.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one (CID 82526643) is 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one is CC(C)CCn1cccc(C(C)(C)O)c1=O.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one?
The InChIKey is TWKGSRHVEYBZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)7-9-14-8-5-6-11(12(14)15)13(3,4)16/h5-6,8,10,16H,7,9H2,1-4H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one?
3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-1-(3-methylbutyl)pyridin-2-one is sourced from PubChem (CID 82526643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).