octa-2,5-dienal

C8H12O — CID 54357332

IUPACocta-2,5-dienal
SMILESCCC=CCC=CC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3
InChIKeyYUPOVSHIQPPPSA-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About octa-2,5-dienal

octa-2,5-dienal (PubChem CID 54357332) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is octa-2,5-dienal.

Molecular Properties

Compound Nameocta-2,5-dienal
PubChem CID54357332
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Nameocta-2,5-dienal
SMILESCCC=CCC=CC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3
InChIKeyYUPOVSHIQPPPSA-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octa-2,5-dienal?
The IUPAC name of octa-2,5-dienal (CID 54357332) is octa-2,5-dienal.
What is the SMILES notation for octa-2,5-dienal?
The canonical SMILES for octa-2,5-dienal is CCC=CCC=CC=O.
What is the InChIKey of octa-2,5-dienal?
The InChIKey is YUPOVSHIQPPPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3.
What are the key properties of octa-2,5-dienal?
octa-2,5-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,5-dienal is sourced from PubChem (CID 54357332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).