8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride

C12H21ClN2O2 — CID 12870427

IUPAC8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride
SMILESCC(CCCCCCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-11H,2-6,8H2,1H3,(H,15,16);1H
InChIKeyRMJOYXVTYLYUBQ-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.98
Rot. Bonds8

About 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride

8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride (PubChem CID 12870427) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride
PubChem CID12870427
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride
SMILESCC(CCCCCCn1ccnc1)C(=O)O.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-11H,2-6,8H2,1H3,(H,15,16);1H
InChIKeyRMJOYXVTYLYUBQ-UHFFFAOYSA-N
XLogP2.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.98
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
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
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-yl-2,2-dimethyloct-6-ynoic acid;hydrochloride
CID 12870469
1-(7-Carboxy-7-octenyl)imidazole hydrochloride
CID 12870472
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
1-(7-Carboxy-7-chloroheptyl)imidazole hydrochloride
CID 12870510
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride?
The IUPAC name of 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride (CID 12870427) is 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride.
What is the SMILES notation for 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride?
The canonical SMILES for 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride is CC(CCCCCCn1ccnc1)C(=O)O.Cl.
What is the InChIKey of 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride?
The InChIKey is RMJOYXVTYLYUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-11(12(15)16)6-4-2-3-5-8-14-9-7-13-10-14;/h7,9-11H,2-6,8H2,1H3,(H,15,16);1H.
What are the key properties of 8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride?
8-imidazol-1-yl-2-methyloctanoic acid;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 2.98, 8 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-methyloctanoic acid;hydrochloride is sourced from PubChem (CID 12870427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).