(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid

C13H18N2O2 — CID 12870482

IUPAC(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid
SMILESCC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1
InChIInChI=1S/C13H18N2O2/c1-13(2,15-10-9-14-11-15)8-6-4-3-5-7-12(16)17/h3-5,7,9-11H,6,8H2,1-2H3,(H,16,17)/b4-3+,7-5+
InChIKeyAMPPIFKKJKSPBS-BDWKERMESA-N
MW234.30 g/mol
LogP2.60
Rot. Bonds6

About (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid

(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid (PubChem CID 12870482) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid
PubChem CID12870482
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid
SMILESCC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1
InChIInChI=1S/C13H18N2O2/c1-13(2,15-10-9-14-11-15)8-6-4-3-5-7-12(16)17/h3-5,7,9-11H,6,8H2,1-2H3,(H,16,17)/b4-3+,7-5+
InChIKeyAMPPIFKKJKSPBS-BDWKERMESA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-8-imidazol-1-yl-8-methylnona-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)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid?
The IUPAC name of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid (CID 12870482) is (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid is CC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.
What is the InChIKey of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid?
The InChIKey is AMPPIFKKJKSPBS-BDWKERMESA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,15-10-9-14-11-15)8-6-4-3-5-7-12(16)17/h3-5,7,9-11H,6,8H2,1-2H3,(H,16,17)/b4-3+,7-5+.
What are the key properties of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid?
(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid is sourced from PubChem (CID 12870482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).