4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid

C13H20N2O3 — CID 58695090

IUPAC4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid
SMILESCCC(C)(CC(C)(C(=O)O)c1ncc[nH]1)C(C)=O
InChIInChI=1S/C13H20N2O3/c1-5-12(3,9(2)16)8-13(4,11(17)18)10-14-6-7-15-10/h6-7H,5,8H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyUYNOLZJZQMLOKD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.15
Rot. Bonds6

About 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid

4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid (PubChem CID 58695090) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid
PubChem CID58695090
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid
SMILESCCC(C)(CC(C)(C(=O)O)c1ncc[nH]1)C(C)=O
InChIInChI=1S/C13H20N2O3/c1-5-12(3,9(2)16)8-13(4,11(17)18)10-14-6-7-15-10/h6-7H,5,8H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyUYNOLZJZQMLOKD-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid?
The IUPAC name of 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid (CID 58695090) is 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid.
What is the SMILES notation for 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid?
The canonical SMILES for 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid is CCC(C)(CC(C)(C(=O)O)c1ncc[nH]1)C(C)=O.
What is the InChIKey of 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid?
The InChIKey is UYNOLZJZQMLOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-12(3,9(2)16)8-13(4,11(17)18)10-14-6-7-15-10/h6-7H,5,8H2,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid?
4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1H-imidazol-2-yl)-2,4-dimethyl-5-oxohexanoic acid is sourced from PubChem (CID 58695090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).