2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid

C10H14O5 — CID 22340946

IUPAC2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
SMILESC=C(C)C(=O)OC(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-5-10(7(4)11,9(13)14)15-8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14)
InChIKeyDRSGERPSZLWPHE-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.93
Rot. Bonds5

About 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid

2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid (PubChem CID 22340946) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
PubChem CID22340946
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
SMILESC=C(C)C(=O)OC(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O5/c1-5-10(7(4)11,9(13)14)15-8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14)
InChIKeyDRSGERPSZLWPHE-UHFFFAOYSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-2-methyl-3-oxobutyl 2-methylprop-2-enoate
CID 71410541
[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate
CID 162971419
2-(2-Methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 23212270
2-Methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
CID 87123367
2-Ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
CID 87141743
2-Ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid
CID 118938672
2-Methyl-2-(2-methylprop-2-enoyloxy)propanedioic acid
CID 173309615
2-Ethyl-3-oxo-2-prop-2-enoyloxypentanoic acid
CID 174543252
Amino 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 174829979
2-Ethyl-2-prop-2-enoyloxypropanedioic acid
CID 174894826
Methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 175022750
2-Methylprop-2-enoyloxymethanetricarboxylic acid
CID 175189147

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid (CID 22340946) is 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid is C=C(C)C(=O)OC(CC)(C(C)=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The InChIKey is DRSGERPSZLWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-10(7(4)11,9(13)14)15-8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14).
What are the key properties of 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid is sourced from PubChem (CID 22340946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).