5-imidazol-1-ylpentanoic acid

C8H12N2O2 — CID 12803313

IUPAC5-imidazol-1-ylpentanoic acid
SMILESO=C(O)CCCCn1ccnc1
InChIInChI=1S/C8H12N2O2/c11-8(12)3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2,(H,11,12)
InChIKeyYTRRZWTXQVETAL-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.14
Rot. Bonds5

About 5-imidazol-1-ylpentanoic acid

5-imidazol-1-ylpentanoic acid (PubChem CID 12803313) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-imidazol-1-ylpentanoic acid.

Molecular Properties

Compound Name5-imidazol-1-ylpentanoic acid
PubChem CID12803313
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-imidazol-1-ylpentanoic acid
SMILESO=C(O)CCCCn1ccnc1
InChIInChI=1S/C8H12N2O2/c11-8(12)3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2,(H,11,12)
InChIKeyYTRRZWTXQVETAL-UHFFFAOYSA-N
XLogP1.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.14
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
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461
8-Imidazol-1-yloct-6-ynoic acid;hydrochloride
CID 12870467
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-ylpentanoic acid?
The IUPAC name of 5-imidazol-1-ylpentanoic acid (CID 12803313) is 5-imidazol-1-ylpentanoic acid.
What is the SMILES notation for 5-imidazol-1-ylpentanoic acid?
The canonical SMILES for 5-imidazol-1-ylpentanoic acid is O=C(O)CCCCn1ccnc1.
What is the InChIKey of 5-imidazol-1-ylpentanoic acid?
The InChIKey is YTRRZWTXQVETAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-8(12)3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2,(H,11,12).
What are the key properties of 5-imidazol-1-ylpentanoic acid?
5-imidazol-1-ylpentanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-ylpentanoic acid is sourced from PubChem (CID 12803313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).