3-(3-methyl-5-oxo-2H-furan-4-yl)propanal

C8H10O3 — CID 58623798

IUPAC3-(3-methyl-5-oxo-2H-furan-4-yl)propanal
SMILESCC1=C(CCC=O)C(=O)OC1
InChIInChI=1S/C8H10O3/c1-6-5-11-8(10)7(6)3-2-4-9/h4H,2-3,5H2,1H3
InChIKeyLYZLGLYWAYRJLO-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds3

About 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal

3-(3-methyl-5-oxo-2H-furan-4-yl)propanal (PubChem CID 58623798) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-2H-furan-4-yl)propanal
PubChem CID58623798
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-(3-methyl-5-oxo-2H-furan-4-yl)propanal
SMILESCC1=C(CCC=O)C(=O)OC1
InChIInChI=1S/C8H10O3/c1-6-5-11-8(10)7(6)3-2-4-9/h4H,2-3,5H2,1H3
InChIKeyLYZLGLYWAYRJLO-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal?
The IUPAC name of 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal (CID 58623798) is 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal.
What is the SMILES notation for 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal?
The canonical SMILES for 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal is CC1=C(CCC=O)C(=O)OC1.
What is the InChIKey of 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal?
The InChIKey is LYZLGLYWAYRJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6-5-11-8(10)7(6)3-2-4-9/h4H,2-3,5H2,1H3.
What are the key properties of 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal?
3-(3-methyl-5-oxo-2H-furan-4-yl)propanal has a molecular weight of 154.16 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-2H-furan-4-yl)propanal is sourced from PubChem (CID 58623798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).