4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid

C9H12O6 — CID 87147718

IUPAC4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid
SMILESC=C(C)C(=O)OC(CC(=O)O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(2)8(12)15-6(4-7(10)11)9(13)14-3/h6H,1,4H2,2-3H3,(H,10,11)
InChIKeyOOMRPKIHOPHHTD-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.12
Rot. Bonds5

About 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid

4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid (PubChem CID 87147718) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid
PubChem CID87147718
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid
SMILESC=C(C)C(=O)OC(CC(=O)O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(2)8(12)15-6(4-7(10)11)9(13)14-3/h6H,1,4H2,2-3H3,(H,10,11)
InChIKeyOOMRPKIHOPHHTD-UHFFFAOYSA-N
XLogP0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid (CID 87147718) is 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid is C=C(C)C(=O)OC(CC(=O)O)C(=O)OC.
What is the InChIKey of 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid?
The InChIKey is OOMRPKIHOPHHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(2)8(12)15-6(4-7(10)11)9(13)14-3/h6H,1,4H2,2-3H3,(H,10,11).
What are the key properties of 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid?
4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methylprop-2-enoyloxy)-4-oxobutanoic acid is sourced from PubChem (CID 87147718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).