6-oxohexa-3,5-dienal

C6H6O2 — CID 54550910

IUPAC6-oxohexa-3,5-dienal
SMILESO=C=CC=CCC=O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-3,6H,4H2
InChIKeyHYUXHONZSRUMDU-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.52
Rot. Bonds3

About 6-oxohexa-3,5-dienal

6-oxohexa-3,5-dienal (PubChem CID 54550910) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 6-oxohexa-3,5-dienal.

Molecular Properties

Compound Name6-oxohexa-3,5-dienal
PubChem CID54550910
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name6-oxohexa-3,5-dienal
SMILESO=C=CC=CCC=O
InChIInChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-3,6H,4H2
InChIKeyHYUXHONZSRUMDU-UHFFFAOYSA-N
XLogP0.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxohexa-3,5-dienal?
The IUPAC name of 6-oxohexa-3,5-dienal (CID 54550910) is 6-oxohexa-3,5-dienal.
What is the SMILES notation for 6-oxohexa-3,5-dienal?
The canonical SMILES for 6-oxohexa-3,5-dienal is O=C=CC=CCC=O.
What is the InChIKey of 6-oxohexa-3,5-dienal?
The InChIKey is HYUXHONZSRUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-3,6H,4H2.
What are the key properties of 6-oxohexa-3,5-dienal?
6-oxohexa-3,5-dienal has a molecular weight of 110.11 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexa-3,5-dienal is sourced from PubChem (CID 54550910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).