9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C22H20O — CID 76684435

IUPAC9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCCc1ccc(C#CC2CC3OC2c2ccccc23)cc1
InChIInChI=1S/C22H20O/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-15-21-19-7-4-5-8-20(19)22(18)23-21/h2,4-5,7-12,18,21-22H,1,3,6,15H2
InChIKeyFOZWPKVLKBDRPP-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.99
Rot. Bonds3

About 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 76684435) has the molecular formula C22H20O and a molecular weight of 300.40 g/mol. Its IUPAC name is 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID76684435
Molecular FormulaC22H20O
Molecular Weight300.40 g/mol
Exact Mass300.15
IUPAC Name9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESC=CCCc1ccc(C#CC2CC3OC2c2ccccc23)cc1
InChIInChI=1S/C22H20O/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-15-21-19-7-4-5-8-20(19)22(18)23-21/h2,4-5,7-12,18,21-22H,1,3,6,15H2
InChIKeyFOZWPKVLKBDRPP-UHFFFAOYSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene 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 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 76684435) is 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is C=CCCc1ccc(C#CC2CC3OC2c2ccccc23)cc1.
What is the InChIKey of 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is FOZWPKVLKBDRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-15-21-19-7-4-5-8-20(19)22(18)23-21/h2,4-5,7-12,18,21-22H,1,3,6,15H2.
What are the key properties of 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 300.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-but-3-enylphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 76684435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).