2-oxopent-4-enal

C5H6O2 — CID 18359433

IUPAC2-oxopent-4-enal
SMILESC=CCC(=O)C=O
InChIInChI=1S/C5H6O2/c1-2-3-5(7)4-6/h2,4H,1,3H2
InChIKeyXVAVEESGSGHXPX-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.33
Rot. Bonds3

About 2-oxopent-4-enal

2-oxopent-4-enal (PubChem CID 18359433) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-oxopent-4-enal.

Molecular Properties

Compound Name2-oxopent-4-enal
PubChem CID18359433
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name2-oxopent-4-enal
SMILESC=CCC(=O)C=O
InChIInChI=1S/C5H6O2/c1-2-3-5(7)4-6/h2,4H,1,3H2
InChIKeyXVAVEESGSGHXPX-UHFFFAOYSA-N
XLogP0.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopent-4-enal?
The IUPAC name of 2-oxopent-4-enal (CID 18359433) is 2-oxopent-4-enal.
What is the SMILES notation for 2-oxopent-4-enal?
The canonical SMILES for 2-oxopent-4-enal is C=CCC(=O)C=O.
What is the InChIKey of 2-oxopent-4-enal?
The InChIKey is XVAVEESGSGHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-2-3-5(7)4-6/h2,4H,1,3H2.
What are the key properties of 2-oxopent-4-enal?
2-oxopent-4-enal has a molecular weight of 98.10 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopent-4-enal is sourced from PubChem (CID 18359433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).