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

C13H16O5 — CID 171354118

IUPAC3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
SMILESCC/C=C/C1=C(CCCOC(C)=O)C(=O)OC1=O
InChIInChI=1S/C13H16O5/c1-3-4-6-10-11(13(16)18-12(10)15)7-5-8-17-9(2)14/h4,6H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyTUZNYWUZCYJUDT-GQCTYLIASA-N
MW252.27 g/mol
LogP1.68
Rot. Bonds6

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

3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate (PubChem CID 171354118) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
PubChem CID171354118
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
SMILESCC/C=C/C1=C(CCCOC(C)=O)C(=O)OC1=O
InChIInChI=1S/C13H16O5/c1-3-4-6-10-11(13(16)18-12(10)15)7-5-8-17-9(2)14/h4,6H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyTUZNYWUZCYJUDT-GQCTYLIASA-N
XLogP1.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate?
The IUPAC name of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate (CID 171354118) is 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate.
What is the SMILES notation for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate?
The canonical SMILES for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate is CC/C=C/C1=C(CCCOC(C)=O)C(=O)OC1=O.
What is the InChIKey of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate?
The InChIKey is TUZNYWUZCYJUDT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16O5/c1-3-4-6-10-11(13(16)18-12(10)15)7-5-8-17-9(2)14/h4,6H,3,5,7-8H2,1-2H3/b6-4+.
What are the key properties of 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate?
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate has a molecular weight of 252.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate is sourced from PubChem (CID 171354118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).