1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one

C14H25NO2 — CID 139219098

IUPAC1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCC1=C(O)CN(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO2/c1-5-6-7-8-9-11-12(16)10-15(13(11)17)14(2,3)4/h16H,5-10H2,1-4H3
InChIKeyCQPSNQMIWFJJAR-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.41
Rot. Bonds5

About 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one

1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one (PubChem CID 139219098) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one
PubChem CID139219098
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCC1=C(O)CN(C(C)(C)C)C1=O
InChIInChI=1S/C14H25NO2/c1-5-6-7-8-9-11-12(16)10-15(13(11)17)14(2,3)4/h16H,5-10H2,1-4H3
InChIKeyCQPSNQMIWFJJAR-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one (CID 139219098) is 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one is CCCCCCC1=C(O)CN(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is CQPSNQMIWFJJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-6-7-8-9-11-12(16)10-15(13(11)17)14(2,3)4/h16H,5-10H2,1-4H3.
What are the key properties of 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one?
1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 239.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hexyl-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 139219098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).