8-imidazol-1-yl-3-methyloctanoic acid

C12H20N2O2 — CID 20521631

IUPAC8-imidazol-1-yl-3-methyloctanoic acid
SMILESCC(CCCCCn1ccnc1)CC(=O)O
InChIInChI=1S/C12H20N2O2/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyKSEPQLPMKWDULS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.55
Rot. Bonds8

About 8-imidazol-1-yl-3-methyloctanoic acid

8-imidazol-1-yl-3-methyloctanoic acid (PubChem CID 20521631) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 8-imidazol-1-yl-3-methyloctanoic acid.

Molecular Properties

Compound Name8-imidazol-1-yl-3-methyloctanoic acid
PubChem CID20521631
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name8-imidazol-1-yl-3-methyloctanoic acid
SMILESCC(CCCCCn1ccnc1)CC(=O)O
InChIInChI=1S/C12H20N2O2/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyKSEPQLPMKWDULS-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.55
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-3-methyloctanoic acid?
The IUPAC name of 8-imidazol-1-yl-3-methyloctanoic acid (CID 20521631) is 8-imidazol-1-yl-3-methyloctanoic acid.
What is the SMILES notation for 8-imidazol-1-yl-3-methyloctanoic acid?
The canonical SMILES for 8-imidazol-1-yl-3-methyloctanoic acid is CC(CCCCCn1ccnc1)CC(=O)O.
What is the InChIKey of 8-imidazol-1-yl-3-methyloctanoic acid?
The InChIKey is KSEPQLPMKWDULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(9-12(15)16)5-3-2-4-7-14-8-6-13-10-14/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,16).
What are the key properties of 8-imidazol-1-yl-3-methyloctanoic acid?
8-imidazol-1-yl-3-methyloctanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.55, 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-3-methyloctanoic acid is sourced from PubChem (CID 20521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).