methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate

C11H16O5 — CID 175022750

IUPACmethyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
SMILESC=C(C)C(=O)OC(CC)(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-11(8(4)12,10(14)15-5)16-9(13)7(2)3/h2,6H2,1,3-5H3
InChIKeyADCNOHDJSBNQBM-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds5

About methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate

methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate (PubChem CID 175022750) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
PubChem CID175022750
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
SMILESC=C(C)C(=O)OC(CC)(C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-11(8(4)12,10(14)15-5)16-9(13)7(2)3/h2,6H2,1,3-5H3
InChIKeyADCNOHDJSBNQBM-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate (CID 175022750) is methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate is C=C(C)C(=O)OC(CC)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
The InChIKey is ADCNOHDJSBNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-11(8(4)12,10(14)15-5)16-9(13)7(2)3/h2,6H2,1,3-5H3.
What are the key properties of methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate?
methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoate is sourced from PubChem (CID 175022750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).