(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid

C11H15NO3 — CID 143975770

IUPAC(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid
SMILESC=C/C(=C\C(=C/C)CNC(C)=O)C(=O)O
InChIInChI=1S/C11H15NO3/c1-4-9(7-12-8(3)13)6-10(5-2)11(14)15/h4-6H,2,7H2,1,3H3,(H,12,13)(H,14,15)/b9-4+,10-6+
InChIKeyLCLKWHWJDLOBCC-IPHTWBMMSA-N
MW209.24 g/mol
LogP1.27
Rot. Bonds5

About (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid

(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid (PubChem CID 143975770) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid
PubChem CID143975770
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid
SMILESC=C/C(=C\C(=C/C)CNC(C)=O)C(=O)O
InChIInChI=1S/C11H15NO3/c1-4-9(7-12-8(3)13)6-10(5-2)11(14)15/h4-6H,2,7H2,1,3H3,(H,12,13)(H,14,15)/b9-4+,10-6+
InChIKeyLCLKWHWJDLOBCC-IPHTWBMMSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid 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 (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid (CID 143975770) is (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid is C=C/C(=C\C(=C/C)CNC(C)=O)C(=O)O.
What is the InChIKey of (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid?
The InChIKey is LCLKWHWJDLOBCC-IPHTWBMMSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-9(7-12-8(3)13)6-10(5-2)11(14)15/h4-6H,2,7H2,1,3H3,(H,12,13)(H,14,15)/b9-4+,10-6+.
What are the key properties of (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid?
(2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(acetamidomethyl)-2-ethenylhexa-2,4-dienoic acid is sourced from PubChem (CID 143975770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).