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

C13H19ClN2O2 — CID 12870483

IUPAC(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
SMILESCC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.Cl
InChIInChI=1S/C13H18N2O2.ClH/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);1H/b4-3+,7-5+;
InChIKeyITLFPWAUJPMZIF-MNJOFHDZSA-N
MW270.76 g/mol
LogP3.02
Rot. Bonds6

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

(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride (PubChem CID 12870483) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride.

Molecular Properties

Compound Name(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
PubChem CID12870483
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
SMILESCC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.Cl
InChIInChI=1S/C13H18N2O2.ClH/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);1H/b4-3+,7-5+;
InChIKeyITLFPWAUJPMZIF-MNJOFHDZSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride?
The IUPAC name of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride (CID 12870483) is (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride.
What is the SMILES notation for (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride?
The canonical SMILES for (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride is CC(C)(CC/C=C/C=C/C(=O)O)n1ccnc1.Cl.
What is the InChIKey of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride?
The InChIKey is ITLFPWAUJPMZIF-MNJOFHDZSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH/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);1H/b4-3+,7-5+;.
What are the key properties of (2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride?
(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 3.02, 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;hydrochloride is sourced from PubChem (CID 12870483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).