(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride

C11H15ClN2O2 — CID 45259312

IUPAC(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CC/C=C\Cn1ccnc1
InChIInChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h3-7,9-10H,1-2,8H2,(H,14,15);1H/b5-3-,6-4+;
InChIKeyZJIFRDZOHLOOSE-HQWJOSOMSA-N
MW242.71 g/mol
LogP2.28
Rot. Bonds6

About (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride

(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride (PubChem CID 45259312) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride.

Molecular Properties

Compound Name(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride
PubChem CID45259312
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CC/C=C\Cn1ccnc1
InChIInChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h3-7,9-10H,1-2,8H2,(H,14,15);1H/b5-3-,6-4+;
InChIKeyZJIFRDZOHLOOSE-HQWJOSOMSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride?
The IUPAC name of (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride (CID 45259312) is (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride.
What is the SMILES notation for (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride?
The canonical SMILES for (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride is Cl.O=C(O)/C=C/CC/C=C\Cn1ccnc1.
What is the InChIKey of (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride?
The InChIKey is ZJIFRDZOHLOOSE-HQWJOSOMSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h3-7,9-10H,1-2,8H2,(H,14,15);1H/b5-3-,6-4+;.
What are the key properties of (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride?
(2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-8-imidazol-1-ylocta-2,6-dienoic acid;hydrochloride is sourced from PubChem (CID 45259312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).