6-(1H-imidazol-5-yl)hexanoic acid

C9H14N2O2 — CID 54026840

IUPAC6-(1H-imidazol-5-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c12-9(13)5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKeyLCTWKFDLOBKEAS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.60
Rot. Bonds6

About 6-(1H-imidazol-5-yl)hexanoic acid

6-(1H-imidazol-5-yl)hexanoic acid (PubChem CID 54026840) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-(1H-imidazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1H-imidazol-5-yl)hexanoic acid
PubChem CID54026840
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name6-(1H-imidazol-5-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c12-9(13)5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5H2,(H,10,11)(H,12,13)
InChIKeyLCTWKFDLOBKEAS-UHFFFAOYSA-N
XLogP1.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-5-yl)hexanoic acid?
The IUPAC name of 6-(1H-imidazol-5-yl)hexanoic acid (CID 54026840) is 6-(1H-imidazol-5-yl)hexanoic acid.
What is the SMILES notation for 6-(1H-imidazol-5-yl)hexanoic acid?
The canonical SMILES for 6-(1H-imidazol-5-yl)hexanoic acid is O=C(O)CCCCCc1cnc[nH]1.
What is the InChIKey of 6-(1H-imidazol-5-yl)hexanoic acid?
The InChIKey is LCTWKFDLOBKEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c12-9(13)5-3-1-2-4-8-6-10-7-11-8/h6-7H,1-5H2,(H,10,11)(H,12,13).
What are the key properties of 6-(1H-imidazol-5-yl)hexanoic acid?
6-(1H-imidazol-5-yl)hexanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-5-yl)hexanoic acid is sourced from PubChem (CID 54026840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).