hexa-4,5-dienal

C6H8O — CID 5283309

IUPAChexa-4,5-dienal
SMILESC=C=CCCC=O
InChIInChI=1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2
InChIKeyKURWGNIBBUMVKB-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.31
Rot. Bonds3

About hexa-4,5-dienal

hexa-4,5-dienal (PubChem CID 5283309) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is hexa-4,5-dienal.

Molecular Properties

Compound Namehexa-4,5-dienal
PubChem CID5283309
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Namehexa-4,5-dienal
SMILESC=C=CCCC=O
InChIInChI=1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2
InChIKeyKURWGNIBBUMVKB-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-4,5-dienal?
The IUPAC name of hexa-4,5-dienal (CID 5283309) is hexa-4,5-dienal.
What is the SMILES notation for hexa-4,5-dienal?
The canonical SMILES for hexa-4,5-dienal is C=C=CCCC=O.
What is the InChIKey of hexa-4,5-dienal?
The InChIKey is KURWGNIBBUMVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-2-3-4-5-6-7/h3,6H,1,4-5H2.
What are the key properties of hexa-4,5-dienal?
hexa-4,5-dienal has a molecular weight of 96.13 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-4,5-dienal is sourced from PubChem (CID 5283309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).