3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

C8H7O5- — CID 58409196

IUPAC3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)[O-])C(=O)OC1=O
InChIInChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyFWBJLYXRIRBVQG-UHFFFAOYSA-M
MW183.14 g/mol
LogP-1.08
Rot. Bonds3

About 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (PubChem CID 58409196) has the molecular formula C8H7O5- and a molecular weight of 183.14 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
PubChem CID58409196
Molecular FormulaC8H7O5-
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILESCC1=C(CCC(=O)[O-])C(=O)OC1=O
InChIInChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)/p-1
InChIKeyFWBJLYXRIRBVQG-UHFFFAOYSA-M
XLogP-1.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2,5-dioxofuran-3-yl)propanoate?
The IUPAC name of 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (CID 58409196) is 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate.
What is the SMILES notation for 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The canonical SMILES for 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is CC1=C(CCC(=O)[O-])C(=O)OC1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
The InChIKey is FWBJLYXRIRBVQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)/p-1.
What are the key properties of 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate?
3-(4-methyl-2,5-dioxofuran-3-yl)propanoate has a molecular weight of 183.14 g/mol, XLogP of -1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate is sourced from PubChem (CID 58409196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).