2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate

C14H22N2O3 — CID 69335328

IUPAC2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate
SMILESCCCCC(CC)COC(=O)CC(=O)c1cnc[nH]1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-11(4-2)9-19-14(18)7-13(17)12-8-15-10-16-12/h8,10-11H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyBOVOGGDBVSXOME-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds9

About 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate

2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate (PubChem CID 69335328) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate
PubChem CID69335328
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate
SMILESCCCCC(CC)COC(=O)CC(=O)c1cnc[nH]1
InChIInChI=1S/C14H22N2O3/c1-3-5-6-11(4-2)9-19-14(18)7-13(17)12-8-15-10-16-12/h8,10-11H,3-7,9H2,1-2H3,(H,15,16)
InChIKeyBOVOGGDBVSXOME-UHFFFAOYSA-N
XLogP2.74
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate?
The IUPAC name of 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate (CID 69335328) is 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate.
What is the SMILES notation for 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate?
The canonical SMILES for 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate is CCCCC(CC)COC(=O)CC(=O)c1cnc[nH]1.
What is the InChIKey of 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate?
The InChIKey is BOVOGGDBVSXOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-6-11(4-2)9-19-14(18)7-13(17)12-8-15-10-16-12/h8,10-11H,3-7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate?
2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate has a molecular weight of 266.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate is sourced from PubChem (CID 69335328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).