8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride

C13H19ClN2O2 — CID 12870469

IUPAC8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride
SMILESCC(C)(CCCC#CCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-13(2,12(16)17)7-5-3-4-6-9-15-10-8-14-11-15;/h8,10-11H,3,5,7,9H2,1-2H3,(H,16,17);1H
InChIKeyPUSGHQBDBAYNEC-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.59
Rot. Bonds5

About 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride

8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride (PubChem CID 12870469) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride
PubChem CID12870469
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride
SMILESCC(C)(CCCC#CCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C13H18N2O2.ClH/c1-13(2,12(16)17)7-5-3-4-6-9-15-10-8-14-11-15;/h8,10-11H,3,5,7,9H2,1-2H3,(H,16,17);1H
InChIKeyPUSGHQBDBAYNEC-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride (CID 12870469) is 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride is CC(C)(CCCC#CCn1ccnc1)C(=O)O.Cl.
What is the InChIKey of 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride?
The InChIKey is PUSGHQBDBAYNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH/c1-13(2,12(16)17)7-5-3-4-6-9-15-10-8-14-11-15;/h8,10-11H,3,5,7,9H2,1-2H3,(H,16,17);1H.
What are the key properties of 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride?
8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride is sourced from PubChem (CID 12870469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).