(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid

C13H20N2O2 — CID 12870486

IUPAC(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)CCCCn1ccnc1
InChIInChI=1S/C13H20N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyIHIJCYKHHWZJTB-FNORWQNLSA-N
MW236.31 g/mol
LogP2.72
Rot. Bonds7

About (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid

(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid (PubChem CID 12870486) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid
PubChem CID12870486
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)CCCCn1ccnc1
InChIInChI=1S/C13H20N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17)/b7-5+
InChIKeyIHIJCYKHHWZJTB-FNORWQNLSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic 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 (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid?
The IUPAC name of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid (CID 12870486) is (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid.
What is the SMILES notation for (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid?
The canonical SMILES for (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid is CC(C)(/C=C/C(=O)O)CCCCn1ccnc1.
What is the InChIKey of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid?
The InChIKey is IHIJCYKHHWZJTB-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H,16,17)/b7-5+.
What are the key properties of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid?
(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid is sourced from PubChem (CID 12870486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).