1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one

C13H17NO3 — CID 100951965

IUPAC1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one
SMILESCC1=C/C(=C\CCCN2CCCC2=O)OC1=O
InChIInChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+
InChIKeyAEEIFNXEUWFZED-VZUCSPMQSA-N
MW235.28 g/mol
LogP1.78
Rot. Bonds4

About 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one

1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one (PubChem CID 100951965) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one
PubChem CID100951965
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one
SMILESCC1=C/C(=C\CCCN2CCCC2=O)OC1=O
InChIInChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+
InChIKeyAEEIFNXEUWFZED-VZUCSPMQSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one (CID 100951965) is 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one is CC1=C/C(=C\CCCN2CCCC2=O)OC1=O.
What is the InChIKey of 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one?
The InChIKey is AEEIFNXEUWFZED-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+.
What are the key properties of 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one?
1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-one is sourced from PubChem (CID 100951965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).