6-imidazol-1-ylhexanoic acid

C9H14N2O2 — CID 12803314

IUPAC6-imidazol-1-ylhexanoic acid
SMILESO=C(O)CCCCCn1ccnc1
InChIInChI=1S/C9H14N2O2/c12-9(13)4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-4,6H2,(H,12,13)
InChIKeyFTCIWLAWOWUQBL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds6

About 6-imidazol-1-ylhexanoic acid

6-imidazol-1-ylhexanoic acid (PubChem CID 12803314) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-imidazol-1-ylhexanoic acid.

Molecular Properties

Compound Name6-imidazol-1-ylhexanoic acid
PubChem CID12803314
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name6-imidazol-1-ylhexanoic acid
SMILESO=C(O)CCCCCn1ccnc1
InChIInChI=1S/C9H14N2O2/c12-9(13)4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-4,6H2,(H,12,13)
InChIKeyFTCIWLAWOWUQBL-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.53
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

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic Acid
CID 10241837
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

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-ylhexanoic acid?
The IUPAC name of 6-imidazol-1-ylhexanoic acid (CID 12803314) is 6-imidazol-1-ylhexanoic acid.
What is the SMILES notation for 6-imidazol-1-ylhexanoic acid?
The canonical SMILES for 6-imidazol-1-ylhexanoic acid is O=C(O)CCCCCn1ccnc1.
What is the InChIKey of 6-imidazol-1-ylhexanoic acid?
The InChIKey is FTCIWLAWOWUQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c12-9(13)4-2-1-3-6-11-7-5-10-8-11/h5,7-8H,1-4,6H2,(H,12,13).
What are the key properties of 6-imidazol-1-ylhexanoic acid?
6-imidazol-1-ylhexanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-ylhexanoic acid is sourced from PubChem (CID 12803314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).