2,5-dioxohexanal

C6H8O3 — CID 118437747

IUPAC2,5-dioxohexanal
SMILESCC(=O)CCC(=O)C=O
InChIInChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h4H,2-3H2,1H3
InChIKeyYEJDUVJLIVLCFZ-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.12
Rot. Bonds4

About 2,5-dioxohexanal

2,5-dioxohexanal (PubChem CID 118437747) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,5-dioxohexanal.

Molecular Properties

Compound Name2,5-dioxohexanal
PubChem CID118437747
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,5-dioxohexanal
SMILESCC(=O)CCC(=O)C=O
InChIInChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h4H,2-3H2,1H3
InChIKeyYEJDUVJLIVLCFZ-UHFFFAOYSA-N
XLogP0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane-2,5-dione
CID 8035
methane;(E)-oct-6-ene-2,5-dione
CID 159043306
N-(5-oxohexan-2-ylidene)formamide
CID 129015629
5-hydroxy-2-oxohexanal
CID 54288089
(5E)-5,9-dimethyldeca-5,8-dien-2-one
CID 5369930
4-oxopentanoic acid;zinc
CID 87190982
CID 59102011
CID 59102011
hexane-2,5-di(18O)one
CID 90798062
(E)-2-chloro-6-oxohept-2-enal
CID 90474693
(4-oxopentanoylamino) formate
CID 138612220
methyl 7,8-dioxooctanoate
CID 155039399
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxohexanal?
The IUPAC name of 2,5-dioxohexanal (CID 118437747) is 2,5-dioxohexanal.
What is the SMILES notation for 2,5-dioxohexanal?
The canonical SMILES for 2,5-dioxohexanal is CC(=O)CCC(=O)C=O.
What is the InChIKey of 2,5-dioxohexanal?
The InChIKey is YEJDUVJLIVLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(8)2-3-6(9)4-7/h4H,2-3H2,1H3.
What are the key properties of 2,5-dioxohexanal?
2,5-dioxohexanal has a molecular weight of 128.13 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxohexanal is sourced from PubChem (CID 118437747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).