3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid

C14H22N2O3 — CID 22925034

IUPAC3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid
SMILESCCCCCC(CC)C(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-7-10(4-2)11(14(18)19)12(17)13-15-8-9-16-13/h8-11H,3-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyQJZKKERPQQKWSD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.90
Rot. Bonds9

About 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid

3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid (PubChem CID 22925034) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid.

Molecular Properties

Compound Name3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid
PubChem CID22925034
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid
SMILESCCCCCC(CC)C(C(=O)O)C(=O)c1ncc[nH]1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-7-10(4-2)11(14(18)19)12(17)13-15-8-9-16-13/h8-11H,3-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyQJZKKERPQQKWSD-UHFFFAOYSA-N
XLogP2.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid?
The IUPAC name of 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid (CID 22925034) is 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid.
What is the SMILES notation for 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid?
The canonical SMILES for 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid is CCCCCC(CC)C(C(=O)O)C(=O)c1ncc[nH]1.
What is the InChIKey of 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid?
The InChIKey is QJZKKERPQQKWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-6-7-10(4-2)11(14(18)19)12(17)13-15-8-9-16-13/h8-11H,3-7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid?
3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid is sourced from PubChem (CID 22925034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).