3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid

C11H12O5 — CID 10443595

IUPAC3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid
SMILESCC/C=C/C1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C11H12O5/c1-2-3-4-7-8(5-6-9(12)13)11(15)16-10(7)14/h3-4H,2,5-6H2,1H3,(H,12,13)/b4-3+
InChIKeyKMMGWWCKVLBXLF-ONEGZZNKSA-N
MW224.21 g/mol
LogP1.20
Rot. Bonds5

About 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid

3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid (PubChem CID 10443595) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid
PubChem CID10443595
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid
SMILESCC/C=C/C1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C11H12O5/c1-2-3-4-7-8(5-6-9(12)13)11(15)16-10(7)14/h3-4H,2,5-6H2,1H3,(H,12,13)/b4-3+
InChIKeyKMMGWWCKVLBXLF-ONEGZZNKSA-N
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.20
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-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid (CID 10443595) is 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid is CC/C=C/C1=C(CCC(=O)O)C(=O)OC1=O.
What is the InChIKey of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid?
The InChIKey is KMMGWWCKVLBXLF-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-3-4-7-8(5-6-9(12)13)11(15)16-10(7)14/h3-4H,2,5-6H2,1H3,(H,12,13)/b4-3+.
What are the key properties of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid?
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoic acid is sourced from PubChem (CID 10443595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).