3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione

C11H14O3 — CID 171345129

IUPAC3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione
SMILESCC/C=C/C1=C(CCC)C(=O)OC1=O
InChIInChI=1S/C11H14O3/c1-3-5-7-9-8(6-4-2)10(12)14-11(9)13/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyVNFXNQDTULLMMG-FNORWQNLSA-N
MW194.23 g/mol
LogP2.13
Rot. Bonds4

About 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione

3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione (PubChem CID 171345129) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione
PubChem CID171345129
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione
SMILESCC/C=C/C1=C(CCC)C(=O)OC1=O
InChIInChI=1S/C11H14O3/c1-3-5-7-9-8(6-4-2)10(12)14-11(9)13/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyVNFXNQDTULLMMG-FNORWQNLSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-but-1-enyl]-4-propylfuran-2,5-dione?
The IUPAC name of 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione (CID 171345129) is 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione?
The canonical SMILES for 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione is CC/C=C/C1=C(CCC)C(=O)OC1=O.
What is the InChIKey of 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione?
The InChIKey is VNFXNQDTULLMMG-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-5-7-9-8(6-4-2)10(12)14-11(9)13/h5,7H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione?
3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione has a molecular weight of 194.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-4-propylfuran-2,5-dione is sourced from PubChem (CID 171345129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).