3-(ethoxymethylidene)-2-oxopentanoic acid

C8H12O4 — CID 173025970

IUPAC3-(ethoxymethylidene)-2-oxopentanoic acid
SMILESCCOC=C(CC)C(=O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-6(5-12-4-2)7(9)8(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyXYESAZZXYOAMEK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 3-(ethoxymethylidene)-2-oxopentanoic acid

3-(ethoxymethylidene)-2-oxopentanoic acid (PubChem CID 173025970) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-(ethoxymethylidene)-2-oxopentanoic acid.

Molecular Properties

Compound Name3-(ethoxymethylidene)-2-oxopentanoic acid
PubChem CID173025970
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-(ethoxymethylidene)-2-oxopentanoic acid
SMILESCCOC=C(CC)C(=O)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-6(5-12-4-2)7(9)8(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyXYESAZZXYOAMEK-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethylidene)-2-oxopentanoic acid?
The IUPAC name of 3-(ethoxymethylidene)-2-oxopentanoic acid (CID 173025970) is 3-(ethoxymethylidene)-2-oxopentanoic acid.
What is the SMILES notation for 3-(ethoxymethylidene)-2-oxopentanoic acid?
The canonical SMILES for 3-(ethoxymethylidene)-2-oxopentanoic acid is CCOC=C(CC)C(=O)C(=O)O.
What is the InChIKey of 3-(ethoxymethylidene)-2-oxopentanoic acid?
The InChIKey is XYESAZZXYOAMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(5-12-4-2)7(9)8(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-(ethoxymethylidene)-2-oxopentanoic acid?
3-(ethoxymethylidene)-2-oxopentanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethylidene)-2-oxopentanoic acid is sourced from PubChem (CID 173025970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).