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

C13H21ClN2O2 — CID 12870487

IUPAC(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride
SMILESCC(C)(/C=C/C(=O)O)CCCCn1ccnc1.Cl
InChIInChI=1S/C13H20N2O2.ClH/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);1H/b7-5+;
InChIKeyLAZFIINNDOJNHQ-GZOLSCHFSA-N
MW272.78 g/mol
LogP3.14
Rot. Bonds7

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

(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride (PubChem CID 12870487) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride
PubChem CID12870487
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride
SMILESCC(C)(/C=C/C(=O)O)CCCCn1ccnc1.Cl
InChIInChI=1S/C13H20N2O2.ClH/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);1H/b7-5+;
InChIKeyLAZFIINNDOJNHQ-GZOLSCHFSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride?
The IUPAC name of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride (CID 12870487) is (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride is CC(C)(/C=C/C(=O)O)CCCCn1ccnc1.Cl.
What is the InChIKey of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride?
The InChIKey is LAZFIINNDOJNHQ-GZOLSCHFSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/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);1H/b7-5+;.
What are the key properties of (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride?
(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 3.14, 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;hydrochloride is sourced from PubChem (CID 12870487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).