5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione

C17H23NO3 — CID 163665731

IUPAC5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione
SMILESCC(C)C/C=C1/CN(C2CCC(=O)C=CC2=O)C(=O)C1C
InChIInChI=1S/C17H23NO3/c1-11(2)4-5-13-10-18(17(21)12(13)3)15-8-6-14(19)7-9-16(15)20/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/b13-5-
InChIKeyIYGWEEBRJXQPTB-ACAGNQJTSA-N
MW289.38 g/mol
LogP2.29
Rot. Bonds3

About 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione

5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione (PubChem CID 163665731) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione.

Molecular Properties

Compound Name5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione
PubChem CID163665731
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione
SMILESCC(C)C/C=C1/CN(C2CCC(=O)C=CC2=O)C(=O)C1C
InChIInChI=1S/C17H23NO3/c1-11(2)4-5-13-10-18(17(21)12(13)3)15-8-6-14(19)7-9-16(15)20/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/b13-5-
InChIKeyIYGWEEBRJXQPTB-ACAGNQJTSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione 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 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione?
The IUPAC name of 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione (CID 163665731) is 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione.
What is the SMILES notation for 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione?
The canonical SMILES for 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione is CC(C)C/C=C1/CN(C2CCC(=O)C=CC2=O)C(=O)C1C.
What is the InChIKey of 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione?
The InChIKey is IYGWEEBRJXQPTB-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)4-5-13-10-18(17(21)12(13)3)15-8-6-14(19)7-9-16(15)20/h5,7,9,11-12,15H,4,6,8,10H2,1-3H3/b13-5-.
What are the key properties of 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione?
5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione has a molecular weight of 289.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E)-3-methyl-4-(3-methylbutylidene)-2-oxopyrrolidin-1-yl]cyclohept-2-ene-1,4-dione is sourced from PubChem (CID 163665731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).