2,3-dioxopentanal

C5H6O3 — CID 21189145

IUPAC2,3-dioxopentanal
SMILESCCC(=O)C(=O)C=O
InChIInChI=1S/C5H6O3/c1-2-4(7)5(8)3-6/h3H,2H2,1H3
InChIKeyIPHREVVCPNNUEQ-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.27
Rot. Bonds3

About 2,3-dioxopentanal

2,3-dioxopentanal (PubChem CID 21189145) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2,3-dioxopentanal.

Molecular Properties

Compound Name2,3-dioxopentanal
PubChem CID21189145
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name2,3-dioxopentanal
SMILESCCC(=O)C(=O)C=O
InChIInChI=1S/C5H6O3/c1-2-4(7)5(8)3-6/h3H,2H2,1H3
InChIKeyIPHREVVCPNNUEQ-UHFFFAOYSA-N
XLogP-0.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-Oxopentanal
CID 164702
Acetoacetaldehyde
CID 4686860
2-Oxopentanal
CID 123249
Hexanal, 2-oxo-
CID 142755
Ethylglyoxal
CID 145744
Pentanal, 3-oxo-
CID 12179
3-Oxoglutaraldehyde
CID 15009279
Sodium 1-formyl-2-oxopropan-1-ide
CID 23673629
Hexane-1,3-dione
CID 15110004
Methylendiglyoxal
CID 20591840
2,4-Dioxopentanal
CID 20652894
Keto-glutaraldehyde
CID 22501478

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxopentanal?
The IUPAC name of 2,3-dioxopentanal (CID 21189145) is 2,3-dioxopentanal.
What is the SMILES notation for 2,3-dioxopentanal?
The canonical SMILES for 2,3-dioxopentanal is CCC(=O)C(=O)C=O.
What is the InChIKey of 2,3-dioxopentanal?
The InChIKey is IPHREVVCPNNUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-4(7)5(8)3-6/h3H,2H2,1H3.
What are the key properties of 2,3-dioxopentanal?
2,3-dioxopentanal has a molecular weight of 114.10 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxopentanal is sourced from PubChem (CID 21189145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).