2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde

C13H14O — CID 11084574

IUPAC2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde
SMILESC/C=C/C=C/Cc1ccccc1C=O
InChIInChI=1S/C13H14O/c1-2-3-4-5-8-12-9-6-7-10-13(12)11-14/h2-7,9-11H,8H2,1H3/b3-2+,5-4+
InChIKeyXNHUFUNRPUBULL-MQQKCMAXSA-N
MW186.25 g/mol
LogP3.17
Rot. Bonds4

About 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde

2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde (PubChem CID 11084574) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde
PubChem CID11084574
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde
SMILESC/C=C/C=C/Cc1ccccc1C=O
InChIInChI=1S/C13H14O/c1-2-3-4-5-8-12-9-6-7-10-13(12)11-14/h2-7,9-11H,8H2,1H3/b3-2+,5-4+
InChIKeyXNHUFUNRPUBULL-MQQKCMAXSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde 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-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde?
The IUPAC name of 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde (CID 11084574) is 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde.
What is the SMILES notation for 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde?
The canonical SMILES for 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde is C/C=C/C=C/Cc1ccccc1C=O.
What is the InChIKey of 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde?
The InChIKey is XNHUFUNRPUBULL-MQQKCMAXSA-N. The full InChI is InChI=1S/C13H14O/c1-2-3-4-5-8-12-9-6-7-10-13(12)11-14/h2-7,9-11H,8H2,1H3/b3-2+,5-4+.
What are the key properties of 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde?
2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde has a molecular weight of 186.25 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-hexa-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 11084574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).