2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one

C12H21NO — CID 163842109

IUPAC2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one
SMILESCCC1(C)C(=O)C(C(C)(C)C)N=C1C
InChIInChI=1S/C12H21NO/c1-7-12(6)8(2)13-9(10(12)14)11(3,4)5/h9H,7H2,1-6H3
InChIKeyOMXDRRBRPKPRJP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.86
Rot. Bonds1

About 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one

2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one (PubChem CID 163842109) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one
PubChem CID163842109
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one
SMILESCCC1(C)C(=O)C(C(C)(C)C)N=C1C
InChIInChI=1S/C12H21NO/c1-7-12(6)8(2)13-9(10(12)14)11(3,4)5/h9H,7H2,1-6H3
InChIKeyOMXDRRBRPKPRJP-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Cycloheptylimino-3,3-dimethylcyclohexan-1-one
CID 7307155
5-Cyclohexylimino-3,3-dimethylcyclohexan-1-one
CID 8025462
1-(4,4-dimethyl-3,5-dihydro-2H-pyridin-6-yl)propan-1-one
CID 54399934
5-Hexylimino-3,3-dimethylcyclohexan-1-one
CID 57088225
2-tert-butyl-4,5-dihydro-2H-pyridin-3-one
CID 57256695
2,3-Ditert-butyl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067701
2-Tert-butyl-3-propan-2-yl-5-propyl-2,3-dihydropyrrol-4-one
CID 59067739
(5E)-2,2,6,6-Tetramethyl-5-(propylimino)heptan-3-one
CID 71356048
5-Cyclopentylimino-3,3-dimethylcyclohexan-1-one
CID 91161890
4-(2-Ethylhexylimino)pentan-2-one
CID 118001969
5-Tert-butyl-2,4-dihydropyrrol-3-one
CID 118593068
2,2,6,6-Tetramethyl-5-propan-2-yliminoheptan-3-one
CID 140255967

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one?
The IUPAC name of 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one (CID 163842109) is 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one.
What is the SMILES notation for 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one?
The canonical SMILES for 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one is CCC1(C)C(=O)C(C(C)(C)C)N=C1C.
What is the InChIKey of 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one?
The InChIKey is OMXDRRBRPKPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-7-12(6)8(2)13-9(10(12)14)11(3,4)5/h9H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one?
2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethyl-4,5-dimethyl-2H-pyrrol-3-one is sourced from PubChem (CID 163842109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).