2,2,5-trimethylhexa-3,4-dienal

C9H14O — CID 11094698

IUPAC2,2,5-trimethylhexa-3,4-dienal
SMILESCC(C)=C=CC(C)(C)C=O
InChIInChI=1S/C9H14O/c1-8(2)5-6-9(3,4)7-10/h6-7H,1-4H3
InChIKeyGXEWBIQPHGAUNV-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.33
Rot. Bonds2

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

2,2,5-trimethylhexa-3,4-dienal (PubChem CID 11094698) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2,2,5-trimethylhexa-3,4-dienal.

Molecular Properties

Compound Name2,2,5-trimethylhexa-3,4-dienal
PubChem CID11094698
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2,2,5-trimethylhexa-3,4-dienal
SMILESCC(C)=C=CC(C)(C)C=O
InChIInChI=1S/C9H14O/c1-8(2)5-6-9(3,4)7-10/h6-7H,1-4H3
InChIKeyGXEWBIQPHGAUNV-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,5-trimethylhexa-3,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhexa-3,4-dienal?
The IUPAC name of 2,2,5-trimethylhexa-3,4-dienal (CID 11094698) is 2,2,5-trimethylhexa-3,4-dienal.
What is the SMILES notation for 2,2,5-trimethylhexa-3,4-dienal?
The canonical SMILES for 2,2,5-trimethylhexa-3,4-dienal is CC(C)=C=CC(C)(C)C=O.
What is the InChIKey of 2,2,5-trimethylhexa-3,4-dienal?
The InChIKey is GXEWBIQPHGAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)5-6-9(3,4)7-10/h6-7H,1-4H3.
What are the key properties of 2,2,5-trimethylhexa-3,4-dienal?
2,2,5-trimethylhexa-3,4-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhexa-3,4-dienal is sourced from PubChem (CID 11094698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).