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

C9H15NO2 — CID 68624424

IUPAC3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1CC(O)=CC1=O
InChIInChI=1S/C9H15NO2/c1-7(2)3-4-10-6-8(11)5-9(10)12/h5,7,11H,3-4,6H2,1-2H3
InChIKeyZJMZXEMCNXCBEZ-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.32
Rot. Bonds3

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

3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (PubChem CID 68624424) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
PubChem CID68624424
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one
SMILESCC(C)CCN1CC(O)=CC1=O
InChIInChI=1S/C9H15NO2/c1-7(2)3-4-10-6-8(11)5-9(10)12/h5,7,11H,3-4,6H2,1-2H3
InChIKeyZJMZXEMCNXCBEZ-UHFFFAOYSA-N
XLogP1.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The IUPAC name of 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one (CID 68624424) is 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is CC(C)CCN1CC(O)=CC1=O.
What is the InChIKey of 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
The InChIKey is ZJMZXEMCNXCBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)3-4-10-6-8(11)5-9(10)12/h5,7,11H,3-4,6H2,1-2H3.
What are the key properties of 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one?
3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one has a molecular weight of 169.22 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one is sourced from PubChem (CID 68624424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).