3,6-dimethylocta-2,4-dienal

C10H16O — CID 54187516

IUPAC3,6-dimethylocta-2,4-dienal
SMILESCCC(C)C=CC(C)=CC=O
InChIInChI=1S/C10H16O/c1-4-9(2)5-6-10(3)7-8-11/h5-9H,4H2,1-3H3
InChIKeyUNKWPMLDWMGCJI-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds4

About 3,6-dimethylocta-2,4-dienal

3,6-dimethylocta-2,4-dienal (PubChem CID 54187516) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,6-dimethylocta-2,4-dienal.

Molecular Properties

Compound Name3,6-dimethylocta-2,4-dienal
PubChem CID54187516
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,6-dimethylocta-2,4-dienal
SMILESCCC(C)C=CC(C)=CC=O
InChIInChI=1S/C10H16O/c1-4-9(2)5-6-10(3)7-8-11/h5-9H,4H2,1-3H3
InChIKeyUNKWPMLDWMGCJI-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylocta-2,4-dienal?
The IUPAC name of 3,6-dimethylocta-2,4-dienal (CID 54187516) is 3,6-dimethylocta-2,4-dienal.
What is the SMILES notation for 3,6-dimethylocta-2,4-dienal?
The canonical SMILES for 3,6-dimethylocta-2,4-dienal is CCC(C)C=CC(C)=CC=O.
What is the InChIKey of 3,6-dimethylocta-2,4-dienal?
The InChIKey is UNKWPMLDWMGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-4-9(2)5-6-10(3)7-8-11/h5-9H,4H2,1-3H3.
What are the key properties of 3,6-dimethylocta-2,4-dienal?
3,6-dimethylocta-2,4-dienal has a molecular weight of 152.24 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylocta-2,4-dienal is sourced from PubChem (CID 54187516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).