3-methyl-4-propylfuran-2,5-dione

C8H10O3 — CID 580987

IUPAC3-methyl-4-propylfuran-2,5-dione
SMILESCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-3-4-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3
InChIKeyYYKCBSMIPLOYJP-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.19
Rot. Bonds2

About 3-methyl-4-propylfuran-2,5-dione

3-methyl-4-propylfuran-2,5-dione (PubChem CID 580987) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methyl-4-propylfuran-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-propylfuran-2,5-dione
PubChem CID580987
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methyl-4-propylfuran-2,5-dione
SMILESCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-3-4-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3
InChIKeyYYKCBSMIPLOYJP-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.19
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-methyl-4-propylfuran-2,5-dione?
The IUPAC name of 3-methyl-4-propylfuran-2,5-dione (CID 580987) is 3-methyl-4-propylfuran-2,5-dione.
What is the SMILES notation for 3-methyl-4-propylfuran-2,5-dione?
The canonical SMILES for 3-methyl-4-propylfuran-2,5-dione is CCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-propylfuran-2,5-dione?
The InChIKey is YYKCBSMIPLOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-6-5(2)7(9)11-8(6)10/h3-4H2,1-2H3.
What are the key properties of 3-methyl-4-propylfuran-2,5-dione?
3-methyl-4-propylfuran-2,5-dione has a molecular weight of 154.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propylfuran-2,5-dione is sourced from PubChem (CID 580987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).