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

C9H10O3 — CID 132604377

IUPAC3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione
SMILESCC/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C9H10O3/c1-3-4-5-7-6(2)8(10)12-9(7)11/h4-5H,3H2,1-2H3/b5-4+
InChIKeyIVMGZANRRDESQM-SNAWJCMRSA-N
MW166.18 g/mol
LogP1.35
Rot. Bonds2

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

3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione (PubChem CID 132604377) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione
PubChem CID132604377
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione
SMILESCC/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C9H10O3/c1-3-4-5-7-6(2)8(10)12-9(7)11/h4-5H,3H2,1-2H3/b5-4+
InChIKeyIVMGZANRRDESQM-SNAWJCMRSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.35
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-methylfuran-2,5-dione?
The IUPAC name of 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione (CID 132604377) is 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione?
The canonical SMILES for 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione is CC/C=C/C1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione?
The InChIKey is IVMGZANRRDESQM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-4-5-7-6(2)8(10)12-9(7)11/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of 3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione?
3-[(E)-but-1-enyl]-4-methylfuran-2,5-dione has a molecular weight of 166.18 g/mol, XLogP of 1.35, 2 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-methylfuran-2,5-dione is sourced from PubChem (CID 132604377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).