3-oxopentanal

C5H8O2 — CID 12179

IUPAC3-oxopentanal
SMILESCCC(=O)CC=O
InChIInChI=1S/C5H8O2/c1-2-5(7)3-4-6/h4H,2-3H2,1H3
InChIKeyZNNXJRURXWWGLN-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.55
Rot. Bonds3

About 3-oxopentanal

3-oxopentanal (PubChem CID 12179) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 3-oxopentanal.

Molecular Properties

Compound Name3-oxopentanal
PubChem CID12179
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name3-oxopentanal
SMILESCCC(=O)CC=O
InChIInChI=1S/C5H8O2/c1-2-5(7)3-4-6/h4H,2-3H2,1H3
InChIKeyZNNXJRURXWWGLN-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Oxopentanal
CID 164702
4-Oxohexanal
CID 5323605
2-Oxopentanal
CID 123249
Hexanal, 2-oxo-
CID 142755
Acetoacetaldehyde
CID 4686860
3-Oxoglutaraldehyde
CID 15009279
3-Formylacetylacetone
CID 21347800
Sodium 1-formyl-2-oxopropan-1-ide
CID 23673629
2-Methyl-3-oxopentanal
CID 12712037
3-Oxoheptanal
CID 14786267
4-Methyl-3-oxopentanal
CID 14786268
Hexane-1,3-dione
CID 15110004

Frequently Asked Questions

What is the IUPAC name of 3-oxopentanal?
The IUPAC name of 3-oxopentanal (CID 12179) is 3-oxopentanal.
What is the SMILES notation for 3-oxopentanal?
The canonical SMILES for 3-oxopentanal is CCC(=O)CC=O.
What is the InChIKey of 3-oxopentanal?
The InChIKey is ZNNXJRURXWWGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-2-5(7)3-4-6/h4H,2-3H2,1H3.
What are the key properties of 3-oxopentanal?
3-oxopentanal has a molecular weight of 100.12 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopentanal is sourced from PubChem (CID 12179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).