2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene

C₁₅H₁₄ — CID 15394481

About 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene

2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene (PubChem CID 15394481) has the molecular formula C₁₅H₁₄ and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene.

Molecular Properties

• Compound Name: 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
• PubChem CID: 15394481
• Molecular Formula: C₁₅H₁₄
• Molecular Weight: 194.28 g/mol
• Exact Mass: 194.11
• IUPAC Name: 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene
• SMILES: CC1C=CC=C(C#Cc2ccccc2)C1
• InChI: InChI=1S/C15H14/c1-13-6-5-9-15(12-13)11-10-14-7-3-2-4-8-14/h2-9,13H,12H2,1H3
• InChIKey: ZMPSQQFXHOCFKO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 0.00 Ų
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.28
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?

The IUPAC name of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene (CID 15394481) is 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene.

What is the SMILES notation for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?

The canonical SMILES for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene is CC1C=CC=C(C#Cc2ccccc2)C1.

What is the InChIKey of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?

The InChIKey is ZMPSQQFXHOCFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14/c1-13-6-5-9-15(12-13)11-10-14-7-3-2-4-8-14/h2-9,13H,12H2,1H3.

What are the key properties of 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene?

2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene has a molecular weight of 194.28 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methylcyclohexa-1,3-dien-1-yl)ethynylbenzene is sourced from PubChem (CID 15394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15394481 — identifiers, structure, computed properties (public domain)

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