5-propanoylfuran-2-carbaldehyde

C8H8O3 — CID 84716471

IUPAC5-propanoylfuran-2-carbaldehyde
SMILESCCC(=O)c1ccc(C=O)o1
InChIInChI=1S/C8H8O3/c1-2-7(10)8-4-3-6(5-9)11-8/h3-5H,2H2,1H3
InChIKeyPYCVEIPCEYSCHH-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.68
Rot. Bonds3

About 5-propanoylfuran-2-carbaldehyde

5-propanoylfuran-2-carbaldehyde (PubChem CID 84716471) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 5-propanoylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-propanoylfuran-2-carbaldehyde
PubChem CID84716471
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name5-propanoylfuran-2-carbaldehyde
SMILESCCC(=O)c1ccc(C=O)o1
InChIInChI=1S/C8H8O3/c1-2-7(10)8-4-3-6(5-9)11-8/h3-5H,2H2,1H3
InChIKeyPYCVEIPCEYSCHH-UHFFFAOYSA-N
XLogP1.68
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.68
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 5-propanoylfuran-2-carbaldehyde?
The IUPAC name of 5-propanoylfuran-2-carbaldehyde (CID 84716471) is 5-propanoylfuran-2-carbaldehyde.
What is the SMILES notation for 5-propanoylfuran-2-carbaldehyde?
The canonical SMILES for 5-propanoylfuran-2-carbaldehyde is CCC(=O)c1ccc(C=O)o1.
What is the InChIKey of 5-propanoylfuran-2-carbaldehyde?
The InChIKey is PYCVEIPCEYSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-7(10)8-4-3-6(5-9)11-8/h3-5H,2H2,1H3.
What are the key properties of 5-propanoylfuran-2-carbaldehyde?
5-propanoylfuran-2-carbaldehyde has a molecular weight of 152.15 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propanoylfuran-2-carbaldehyde is sourced from PubChem (CID 84716471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).