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

C8H10O5 — CID 23212270

IUPAC2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
SMILESC=C(C)C(=O)OC(C(C)=O)C(=O)O
InChIInChI=1S/C8H10O5/c1-4(2)8(12)13-6(5(3)9)7(10)11/h6H,1H2,2-3H3,(H,10,11)
InChIKeyQIRBZGXEIJPILZ-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.15
Rot. Bonds4

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

2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid (PubChem CID 23212270) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
PubChem CID23212270
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
SMILESC=C(C)C(=O)OC(C(C)=O)C(=O)O
InChIInChI=1S/C8H10O5/c1-4(2)8(12)13-6(5(3)9)7(10)11/h6H,1H2,2-3H3,(H,10,11)
InChIKeyQIRBZGXEIJPILZ-UHFFFAOYSA-N
XLogP0.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid (CID 23212270) is 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid is C=C(C)C(=O)OC(C(C)=O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
The InChIKey is QIRBZGXEIJPILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4(2)8(12)13-6(5(3)9)7(10)11/h6H,1H2,2-3H3,(H,10,11).
What are the key properties of 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid?
2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid has a molecular weight of 186.16 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid is sourced from PubChem (CID 23212270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).