1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene

C20H20 — CID 174066658

IUPAC1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene
SMILESC=C(CC)c1ccc(C#CC2=CC=C(C)C=CC2)cc1
InChIInChI=1S/C20H20/c1-4-17(3)20-14-12-19(13-15-20)11-10-18-7-5-6-16(2)8-9-18/h5-6,8-9,12-15H,3-4,7H2,1-2H3
InChIKeyMROPQPWSGTVFHR-UHFFFAOYSA-N
MW260.38 g/mol
LogP5.29
Rot. Bonds2

About 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene

1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene (PubChem CID 174066658) has the molecular formula C20H20 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene
PubChem CID174066658
Molecular FormulaC20H20
Molecular Weight260.38 g/mol
Exact Mass260.16
IUPAC Name1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene
SMILESC=C(CC)c1ccc(C#CC2=CC=C(C)C=CC2)cc1
InChIInChI=1S/C20H20/c1-4-17(3)20-14-12-19(13-15-20)11-10-18-7-5-6-16(2)8-9-18/h5-6,8-9,12-15H,3-4,7H2,1-2H3
InChIKeyMROPQPWSGTVFHR-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene (CID 174066658) is 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene is C=C(CC)c1ccc(C#CC2=CC=C(C)C=CC2)cc1.
What is the InChIKey of 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene?
The InChIKey is MROPQPWSGTVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20/c1-4-17(3)20-14-12-19(13-15-20)11-10-18-7-5-6-16(2)8-9-18/h5-6,8-9,12-15H,3-4,7H2,1-2H3.
What are the key properties of 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene?
1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene has a molecular weight of 260.38 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-but-1-en-2-ylphenyl)ethynyl]-4-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 174066658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).