1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one

C12H21NO3 — CID 166766249

IUPAC1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one
SMILESCCC(C)N1C(=O)C(C(O)C(C)C)=CC1O
InChIInChI=1S/C12H21NO3/c1-5-8(4)13-10(14)6-9(12(13)16)11(15)7(2)3/h6-8,10-11,14-15H,5H2,1-4H3
InChIKeyOTIOJWVTYFGNGZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.89
Rot. Bonds4

About 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one

1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 166766249) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one
PubChem CID166766249
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one
SMILESCCC(C)N1C(=O)C(C(O)C(C)C)=CC1O
InChIInChI=1S/C12H21NO3/c1-5-8(4)13-10(14)6-9(12(13)16)11(15)7(2)3/h6-8,10-11,14-15H,5H2,1-4H3
InChIKeyOTIOJWVTYFGNGZ-UHFFFAOYSA-N
XLogP0.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one (CID 166766249) is 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one is CCC(C)N1C(=O)C(C(O)C(C)C)=CC1O.
What is the InChIKey of 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is OTIOJWVTYFGNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-8(4)13-10(14)6-9(12(13)16)11(15)7(2)3/h6-8,10-11,14-15H,5H2,1-4H3.
What are the key properties of 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one?
1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 227.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-hydroxy-4-(1-hydroxy-2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 166766249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).