4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid

C10H14O6 — CID 10489613

IUPAC4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-4-15-9(13)7(6(3)8(11)12)10(14)16-5-2/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyKIBUACJNGHEOII-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.37
Rot. Bonds6

About 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid

4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid (PubChem CID 10489613) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
PubChem CID10489613
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
SMILESC=C(C(=O)O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-4-15-9(13)7(6(3)8(11)12)10(14)16-5-2/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyKIBUACJNGHEOII-UHFFFAOYSA-N
XLogP0.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
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 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid (CID 10489613) is 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid is C=C(C(=O)O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid?
The InChIKey is KIBUACJNGHEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-15-9(13)7(6(3)8(11)12)10(14)16-5-2/h7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid?
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid has a molecular weight of 230.22 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 10489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).