3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid

C9H10O5 — CID 58655214

IUPAC3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C9H10O5/c1-2-5-6(3-4-7(10)11)9(13)14-8(5)12/h2-4H2,1H3,(H,10,11)
InChIKeyACVLXHSQYQVEMS-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.64
Rot. Bonds4

About 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid

3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid (PubChem CID 58655214) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid
PubChem CID58655214
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCCC1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C9H10O5/c1-2-5-6(3-4-7(10)11)9(13)14-8(5)12/h2-4H2,1H3,(H,10,11)
InChIKeyACVLXHSQYQVEMS-UHFFFAOYSA-N
XLogP0.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid?
The IUPAC name of 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid (CID 58655214) is 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid?
The canonical SMILES for 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid is CCC1=C(CCC(=O)O)C(=O)OC1=O.
What is the InChIKey of 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid?
The InChIKey is ACVLXHSQYQVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-5-6(3-4-7(10)11)9(13)14-8(5)12/h2-4H2,1H3,(H,10,11).
What are the key properties of 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid?
3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2,5-dioxofuran-3-yl)propanoic acid is sourced from PubChem (CID 58655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).