1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one

C12H21NO2 — CID 139219094

IUPAC1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCC1=C(O)CN(CCCC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h14H,3-9H2,1-2H3
InChIKeyNIEDZHYECYPWTG-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.63
Rot. Bonds6

About 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one

1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one (PubChem CID 139219094) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one
PubChem CID139219094
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCC1=C(O)CN(CCCC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h14H,3-9H2,1-2H3
InChIKeyNIEDZHYECYPWTG-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one (CID 139219094) is 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one is CCCCC1=C(O)CN(CCCC)C1=O.
What is the InChIKey of 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is NIEDZHYECYPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h14H,3-9H2,1-2H3.
What are the key properties of 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one?
1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 211.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 139219094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).