1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one

C16H29NO — CID 20871978

IUPAC1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H29NO/c1-8-9-10-17-11-12(15(2,3)4)13(14(17)18)16(5,6)7/h8-11H2,1-7H3
InChIKeyRAMLMCLAMKVPNG-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.02
Rot. Bonds3

About 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one

1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one (PubChem CID 20871978) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
PubChem CID20871978
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
SMILESCCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H29NO/c1-8-9-10-17-11-12(15(2,3)4)13(14(17)18)16(5,6)7/h8-11H2,1-7H3
InChIKeyRAMLMCLAMKVPNG-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Acetyl-3-ethyl-4-methyl-1H-pyrrol-2(5H)-one
CID 71391391
3-Tert-butyl-1-methylpyrrole-2,5-dione
CID 14736438
1-Methyl-3,4-di(propan-2-yl)pyrrole-2,5-dione
CID 14736439
1-[4-(3,4-Diethyl-2,5-dioxopyrrol-1-yl)butyl]-3,4-diethylpyrrole-2,5-dione
CID 20239022
1,3,4-Tri(propan-2-yl)pyrrole-2,5-dione
CID 20577217
1,3,3,4,5-Pentamethylpyridine-2,6-dione
CID 20695481
3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
CID 20773117
1-Butyl-4,5-ditert-butyl-2,3-dihydropyridin-6-one
CID 20871976
1-butyl-4,5-ditert-butyl-3H-pyridine-2,6-dione
CID 20871977
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
1-Butyl-3,4-ditert-butylpyrrole-2,5-dione
CID 20871982
1-Butyl-3,4-ditert-butyl-2,5-dihydropyridin-6-one
CID 20871987

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one (CID 20871978) is 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one is CCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one?
The InChIKey is RAMLMCLAMKVPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-8-9-10-17-11-12(15(2,3)4)13(14(17)18)16(5,6)7/h8-11H2,1-7H3.
What are the key properties of 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one?
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one has a molecular weight of 251.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 20871978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).