2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid

C11H16N2O4 — CID 70432286

IUPAC2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)COC(C)n1ccnc1
InChIInChI=1S/C11H16N2O4/c1-3-9(11(15)16)10(14)6-17-8(2)13-5-4-12-7-13/h4-5,7-9H,3,6H2,1-2H3,(H,15,16)
InChIKeyFCAJTYHFQMUFAQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.10
Rot. Bonds7

About 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid

2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid (PubChem CID 70432286) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
PubChem CID70432286
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)COC(C)n1ccnc1
InChIInChI=1S/C11H16N2O4/c1-3-9(11(15)16)10(14)6-17-8(2)13-5-4-12-7-13/h4-5,7-9H,3,6H2,1-2H3,(H,15,16)
InChIKeyFCAJTYHFQMUFAQ-UHFFFAOYSA-N
XLogP1.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-propoxyethyl)imidazole
CID 174521679
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
2-imidazol-1-ylpropanoic acid
CID 16788764
carbonic acid;1-propan-2-ylimidazole
CID 175084414
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
1-imidazol-1-ylpropyl acetate
CID 126696666
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
CID 18651594
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
1-imidazol-1-ylethyl 3-phenylpropanoate
CID 14596123
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
1-(3-ethylpentan-2-yl)imidazole
CID 174620112

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid (CID 70432286) is 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid is CCC(C(=O)O)C(=O)COC(C)n1ccnc1.
What is the InChIKey of 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid?
The InChIKey is FCAJTYHFQMUFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-9(11(15)16)10(14)6-17-8(2)13-5-4-12-7-13/h4-5,7-9H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid?
2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid is sourced from PubChem (CID 70432286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).