(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione

C15H19NO3 — CID 123922416

IUPAC(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione
SMILESC=C(C)C/C=C/C(=O)/C(=N/C=C/CC(C)=O)C(C)=O
InChIInChI=1S/C15H19NO3/c1-11(2)7-5-9-14(19)15(13(4)18)16-10-6-8-12(3)17/h5-6,9-10H,1,7-8H2,2-4H3/b9-5+,10-6+,16-15+
InChIKeyZAEZBFSNGHGZJS-CRARHVCKSA-N
MW261.32 g/mol
LogP2.60
Rot. Bonds8

About (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione

(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione (PubChem CID 123922416) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione.

Molecular Properties

Compound Name(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione
PubChem CID123922416
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione
SMILESC=C(C)C/C=C/C(=O)/C(=N/C=C/CC(C)=O)C(C)=O
InChIInChI=1S/C15H19NO3/c1-11(2)7-5-9-14(19)15(13(4)18)16-10-6-8-12(3)17/h5-6,9-10H,1,7-8H2,2-4H3/b9-5+,10-6+,16-15+
InChIKeyZAEZBFSNGHGZJS-CRARHVCKSA-N
XLogP2.60
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-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 (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione?
The IUPAC name of (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione (CID 123922416) is (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione.
What is the SMILES notation for (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione?
The canonical SMILES for (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione is C=C(C)C/C=C/C(=O)/C(=N/C=C/CC(C)=O)C(C)=O.
What is the InChIKey of (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione?
The InChIKey is ZAEZBFSNGHGZJS-CRARHVCKSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)7-5-9-14(19)15(13(4)18)16-10-6-8-12(3)17/h5-6,9-10H,1,7-8H2,2-4H3/b9-5+,10-6+,16-15+.
What are the key properties of (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione?
(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione has a molecular weight of 261.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione is sourced from PubChem (CID 123922416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).