1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one

C16H29NO2 — CID 101422132

IUPAC1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one
SMILESCCCCCC1(OC)C=C(CC)C(=O)N1CCCC
InChIInChI=1S/C16H29NO2/c1-5-8-10-11-16(19-4)13-14(7-3)15(18)17(16)12-9-6-2/h13H,5-12H2,1-4H3
InChIKeyKJLTVUUEQZGRTH-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.89
Rot. Bonds9

About 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one

1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one (PubChem CID 101422132) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one.

Molecular Properties

Compound Name1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one
PubChem CID101422132
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one
SMILESCCCCCC1(OC)C=C(CC)C(=O)N1CCCC
InChIInChI=1S/C16H29NO2/c1-5-8-10-11-16(19-4)13-14(7-3)15(18)17(16)12-9-6-2/h13H,5-12H2,1-4H3
InChIKeyKJLTVUUEQZGRTH-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8a-Methoxy-2-methyl-5,6,7,8-tetrahydroindolizin-3-one
CID 138980111
1-Butyl-3-ethyl-5-hydroxy-5-pentylpyrrol-2-one
CID 101422133

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one?
The IUPAC name of 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one (CID 101422132) is 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one.
What is the SMILES notation for 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one?
The canonical SMILES for 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one is CCCCCC1(OC)C=C(CC)C(=O)N1CCCC.
What is the InChIKey of 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one?
The InChIKey is KJLTVUUEQZGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-5-8-10-11-16(19-4)13-14(7-3)15(18)17(16)12-9-6-2/h13H,5-12H2,1-4H3.
What are the key properties of 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one?
1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one has a molecular weight of 267.41 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-5-methoxy-5-pentylpyrrol-2-one is sourced from PubChem (CID 101422132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).