3,5-dimethylhexa-2,4-dienal

C8H12O — CID 71335802

IUPAC3,5-dimethylhexa-2,4-dienal
SMILESCC(C)=CC(C)=CC=O
InChIInChI=1S/C8H12O/c1-7(2)6-8(3)4-5-9/h4-6H,1-3H3
InChIKeyVWNHLXUKICNQOY-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds2

About 3,5-dimethylhexa-2,4-dienal

3,5-dimethylhexa-2,4-dienal (PubChem CID 71335802) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3,5-dimethylhexa-2,4-dienal.

Molecular Properties

Compound Name3,5-dimethylhexa-2,4-dienal
PubChem CID71335802
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3,5-dimethylhexa-2,4-dienal
SMILESCC(C)=CC(C)=CC=O
InChIInChI=1S/C8H12O/c1-7(2)6-8(3)4-5-9/h4-6H,1-3H3
InChIKeyVWNHLXUKICNQOY-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': '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 3,5-dimethylhexa-2,4-dienal?
The IUPAC name of 3,5-dimethylhexa-2,4-dienal (CID 71335802) is 3,5-dimethylhexa-2,4-dienal.
What is the SMILES notation for 3,5-dimethylhexa-2,4-dienal?
The canonical SMILES for 3,5-dimethylhexa-2,4-dienal is CC(C)=CC(C)=CC=O.
What is the InChIKey of 3,5-dimethylhexa-2,4-dienal?
The InChIKey is VWNHLXUKICNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-7(2)6-8(3)4-5-9/h4-6H,1-3H3.
What are the key properties of 3,5-dimethylhexa-2,4-dienal?
3,5-dimethylhexa-2,4-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylhexa-2,4-dienal is sourced from PubChem (CID 71335802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).