3,5-dioxohexanal

C6H8O3 — CID 21347800

IUPAC3,5-dioxohexanal
SMILESCC(=O)CC(=O)CC=O
InChIInChI=1S/C6H8O3/c1-5(8)4-6(9)2-3-7/h3H,2,4H2,1H3
InChIKeyNVBJELVUQIDITN-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.12
Rot. Bonds4

About 3,5-dioxohexanal

3,5-dioxohexanal (PubChem CID 21347800) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3,5-dioxohexanal.

Molecular Properties

Compound Name3,5-dioxohexanal
PubChem CID21347800
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3,5-dioxohexanal
SMILESCC(=O)CC(=O)CC=O
InChIInChI=1S/C6H8O3/c1-5(8)4-6(9)2-3-7/h3H,2,4H2,1H3
InChIKeyNVBJELVUQIDITN-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-Oxooctanal
CID 12538121
5-Oxohexanal
CID 10953466
4-Oxohexanal
CID 5323605
Hexanal, 2-oxo-
CID 142755
Pentanal, 3-oxo-
CID 12179
3,5,7,9,11-Pentaoxododecanal
CID 146672932
Trifluoroacetylacetoneal
CID 129823732
2-Methyl-5-oxohexanal
CID 12417679
5-Oxoheptanal
CID 12538120
3-Oxoheptanal
CID 14786267
Hexane-1,3-dione
CID 15110004
Hexanetrial
CID 18538325

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohexanal?
The IUPAC name of 3,5-dioxohexanal (CID 21347800) is 3,5-dioxohexanal.
What is the SMILES notation for 3,5-dioxohexanal?
The canonical SMILES for 3,5-dioxohexanal is CC(=O)CC(=O)CC=O.
What is the InChIKey of 3,5-dioxohexanal?
The InChIKey is NVBJELVUQIDITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-5(8)4-6(9)2-3-7/h3H,2,4H2,1H3.
What are the key properties of 3,5-dioxohexanal?
3,5-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 3,5-dioxohexanal is sourced from PubChem (CID 21347800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).