2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one

C13H23NO2 — CID 141181862

IUPAC2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C=C(O)C1C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-9(2)6-7-14-11(16)8-10(15)12(14)13(3,4)5/h8-9,12,15H,6-7H2,1-5H3
InChIKeyXDGDHQXIMODKKF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.73
Rot. Bonds3

About 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one

2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 141181862) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID141181862
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1C(=O)C=C(O)C1C(C)(C)C
InChIInChI=1S/C13H23NO2/c1-9(2)6-7-14-11(16)8-10(15)12(14)13(3,4)5/h8-9,12,15H,6-7H2,1-5H3
InChIKeyXDGDHQXIMODKKF-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 141181862) is 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is CC(C)CCN1C(=O)C=C(O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is XDGDHQXIMODKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)6-7-14-11(16)8-10(15)12(14)13(3,4)5/h8-9,12,15H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 225.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 141181862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).