3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid

C8H8O8 — CID 87694072

IUPAC3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)O/C=C/OC(=O)CC(=O)O
InChIInChI=1S/C8H8O8/c9-5(10)3-7(13)15-1-2-16-8(14)4-6(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1+
InChIKeyWAACEVJDUWMPBD-OWOJBTEDSA-N
MW232.14 g/mol
LogP-0.51
Rot. Bonds6

About 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid

3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid (PubChem CID 87694072) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid
PubChem CID87694072
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Name3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)O/C=C/OC(=O)CC(=O)O
InChIInChI=1S/C8H8O8/c9-5(10)3-7(13)15-1-2-16-8(14)4-6(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1+
InChIKeyWAACEVJDUWMPBD-OWOJBTEDSA-N
XLogP-0.51
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid (CID 87694072) is 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid is O=C(O)CC(=O)O/C=C/OC(=O)CC(=O)O.
What is the InChIKey of 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid?
The InChIKey is WAACEVJDUWMPBD-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8O8/c9-5(10)3-7(13)15-1-2-16-8(14)4-6(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1+.
What are the key properties of 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid?
3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid has a molecular weight of 232.14 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-carboxyacetyl)oxyethenoxy]-3-oxopropanoic acid is sourced from PubChem (CID 87694072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).