[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate

C13H15NO2 — CID 153428064

IUPAC[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate
SMILESC=C/N=C/C=C/C(=O)O/C=C/C=C\C(=C)C
InChIInChI=1S/C13H15NO2/c1-4-14-10-7-9-13(15)16-11-6-5-8-12(2)3/h4-11H,1-2H2,3H3/b8-5-,9-7+,11-6+,14-10+
InChIKeyQFWWEOBFFINGHN-NTVKBGGTSA-N
MW217.27 g/mol
LogP2.95
Rot. Bonds6

About [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate

[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate (PubChem CID 153428064) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate.

Molecular Properties

Compound Name[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate
PubChem CID153428064
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate
SMILESC=C/N=C/C=C/C(=O)O/C=C/C=C\C(=C)C
InChIInChI=1S/C13H15NO2/c1-4-14-10-7-9-13(15)16-11-6-5-8-12(2)3/h4-11H,1-2H2,3H3/b8-5-,9-7+,11-6+,14-10+
InChIKeyQFWWEOBFFINGHN-NTVKBGGTSA-N
XLogP2.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate 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 [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate?
The IUPAC name of [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate (CID 153428064) is [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate.
What is the SMILES notation for [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate?
The canonical SMILES for [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate is C=C/N=C/C=C/C(=O)O/C=C/C=C\C(=C)C.
What is the InChIKey of [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate?
The InChIKey is QFWWEOBFFINGHN-NTVKBGGTSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-14-10-7-9-13(15)16-11-6-5-8-12(2)3/h4-11H,1-2H2,3H3/b8-5-,9-7+,11-6+,14-10+.
What are the key properties of [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate?
[(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-5-methylhexa-1,3,5-trienyl] (E)-4-ethenyliminobut-2-enoate is sourced from PubChem (CID 153428064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).