8-imidazol-1-yloctanoic acid;hydrochloride

C11H19ClN2O2 — CID 12870425

IUPAC8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCCn1ccnc1
InChIInChI=1S/C11H18N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-6,8H2,(H,14,15);1H
InChIKeyKDOIUCVMDLDXOP-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.73
Rot. Bonds8

About 8-imidazol-1-yloctanoic acid;hydrochloride

8-imidazol-1-yloctanoic acid;hydrochloride (PubChem CID 12870425) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 8-imidazol-1-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yloctanoic acid;hydrochloride
PubChem CID12870425
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name8-imidazol-1-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCCn1ccnc1
InChIInChI=1S/C11H18N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-6,8H2,(H,14,15);1H
InChIKeyKDOIUCVMDLDXOP-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-octanoic acid
CID 125737
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
5-[1-Imidazol-1-ylmethyl-hept-(E)-ylideneaminooxy]-pentanoic acid
CID 10018213
5-[1-Imidazol-1-ylmethyl-hept-(Z)-ylideneaminooxy]-pentanoic acid
CID 10448061
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(6-Imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 12870429
1-(7-Carboxy-7-hydroxyheptyl)imidazole hydrochloride
CID 12870431
1-(7-Carboxy-7-hydroxymethylheptyl)imidazole hydrochloride
CID 12870433
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yloct-6-ynoic acid;hydrochloride
CID 12870467
8-Imidazol-1-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride
CID 12870469

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yloctanoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yloctanoic acid;hydrochloride (CID 12870425) is 8-imidazol-1-yloctanoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yloctanoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yloctanoic acid;hydrochloride is Cl.O=C(O)CCCCCCCn1ccnc1.
What is the InChIKey of 8-imidazol-1-yloctanoic acid;hydrochloride?
The InChIKey is KDOIUCVMDLDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.ClH/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13;/h7,9-10H,1-6,8H2,(H,14,15);1H.
What are the key properties of 8-imidazol-1-yloctanoic acid;hydrochloride?
8-imidazol-1-yloctanoic acid;hydrochloride has a molecular weight of 246.74 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yloctanoic acid;hydrochloride is sourced from PubChem (CID 12870425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).