8-imidazol-1-yl-4,4-dimethyloctanoic acid

C13H22N2O2 — CID 12870497

IUPAC8-imidazol-1-yl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCn1ccnc1)CCC(=O)O
InChIInChI=1S/C13H22N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h8,10-11H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyBWXUXBGBRSWVGY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.94
Rot. Bonds8

About 8-imidazol-1-yl-4,4-dimethyloctanoic acid

8-imidazol-1-yl-4,4-dimethyloctanoic acid (PubChem CID 12870497) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 8-imidazol-1-yl-4,4-dimethyloctanoic acid.

Molecular Properties

Compound Name8-imidazol-1-yl-4,4-dimethyloctanoic acid
PubChem CID12870497
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name8-imidazol-1-yl-4,4-dimethyloctanoic acid
SMILESCC(C)(CCCCn1ccnc1)CCC(=O)O
InChIInChI=1S/C13H22N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h8,10-11H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyBWXUXBGBRSWVGY-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.94
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
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-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

Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yl-4,4-dimethyloctanoic acid?
The IUPAC name of 8-imidazol-1-yl-4,4-dimethyloctanoic acid (CID 12870497) is 8-imidazol-1-yl-4,4-dimethyloctanoic acid.
What is the SMILES notation for 8-imidazol-1-yl-4,4-dimethyloctanoic acid?
The canonical SMILES for 8-imidazol-1-yl-4,4-dimethyloctanoic acid is CC(C)(CCCCn1ccnc1)CCC(=O)O.
What is the InChIKey of 8-imidazol-1-yl-4,4-dimethyloctanoic acid?
The InChIKey is BWXUXBGBRSWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,7-5-12(16)17)6-3-4-9-15-10-8-14-11-15/h8,10-11H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 8-imidazol-1-yl-4,4-dimethyloctanoic acid?
8-imidazol-1-yl-4,4-dimethyloctanoic acid has a molecular weight of 238.33 g/mol, XLogP of 2.94, 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-4,4-dimethyloctanoic acid is sourced from PubChem (CID 12870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).