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

C15H27NO — CID 20773117

IUPAC3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h8-10H2,1-7H3
InChIKeyZVGSPEHSBKFSIP-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.63
Rot. Bonds2

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

3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one (PubChem CID 20773117) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
PubChem CID20773117
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h8-10H2,1-7H3
InChIKeyZVGSPEHSBKFSIP-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.63
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
1,4,5-Trimethyl-2,3-dihydropyridin-6-one
CID 15981614
N,N,3-triethyl-2-methylpent-2-enamide
CID 102303654
1-Methyl-3,4-di(propan-2-yl)pyrrole-2,5-dione
CID 14736439
1,3,4-Tri(propan-2-yl)pyrrole-2,5-dione
CID 20577217
1,3,3,4,5-Pentamethylpyridine-2,6-dione
CID 20695481
1,3,3-Trimethyl-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 20695516
1-Butyl-4,5-ditert-butyl-2,3-dihydropyridin-6-one
CID 20871976
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978
1-Butyl-3,4-ditert-butylpyrrole-2,5-dione
CID 20871982
2-Butyl-4,5-ditert-butyl-1,2-thiazol-3-one
CID 21060921

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one (CID 20773117) is 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one is CCCN1CC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one?
The InChIKey is ZVGSPEHSBKFSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-8-9-16-10-11(14(2,3)4)12(13(16)17)15(5,6)7/h8-10H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one?
3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one has a molecular weight of 237.39 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 20773117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).