Phenyl-2-hexenal

C₁₂H₁₄O — CID 3023641

About Phenyl-2-hexenal

Phenyl-2-hexenal (PubChem CID 3023641) has the molecular formula C₁₂H₁₄O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-phenylhex-2-enal.

Molecular Properties

• Compound Name: Phenyl-2-hexenal
• PubChem CID: 3023641
• Molecular Formula: C₁₂H₁₄O
• Molecular Weight: 174.24 g/mol
• Exact Mass: 174.10
• IUPAC Name: 2-phenylhex-2-enal
• SMILES: CCCC=C(C=O)c1ccccc1
• InChI: InChI=1S/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3
• InChIKey: LYAVRIBWJOVBLZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	174.24
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenyl-2-hexenal?

The IUPAC name of Phenyl-2-hexenal (CID 3023641) is 2-phenylhex-2-enal.

What is the SMILES notation for Phenyl-2-hexenal?

The canonical SMILES for Phenyl-2-hexenal is CCCC=C(C=O)c1ccccc1.

What is the InChIKey of Phenyl-2-hexenal?

The InChIKey is LYAVRIBWJOVBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-10H,2-3H2,1H3.

What are the key properties of Phenyl-2-hexenal?

Phenyl-2-hexenal has a molecular weight of 174.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl-2-hexenal is sourced from PubChem (CID 3023641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3023641 — identifiers, structure, computed properties (public domain)

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