2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene

C24H22 — CID 10495184

IUPAC2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
SMILESC#CC1=C(C#CC#CC2=C(C#C)C3CCC2CC3)C2CCC1CC2
InChIInChI=1S/C24H22/c1-3-21-17-9-13-19(14-10-17)23(21)7-5-6-8-24-20-15-11-18(12-16-20)22(24)4-2/h1-2,17-20H,9-16H2
InChIKeyXASINWULUKBPAK-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.49
Rot. Bonds

About 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene

2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene (PubChem CID 10495184) has the molecular formula C24H22 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
PubChem CID10495184
Molecular FormulaC24H22
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Name2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene
SMILESC#CC1=C(C#CC#CC2=C(C#C)C3CCC2CC3)C2CCC1CC2
InChIInChI=1S/C24H22/c1-3-21-17-9-13-19(14-10-17)23(21)7-5-6-8-24-20-15-11-18(12-16-20)22(24)4-2/h1-2,17-20H,9-16H2
InChIKeyXASINWULUKBPAK-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.49
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 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene (CID 10495184) is 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene is C#CC1=C(C#CC#CC2=C(C#C)C3CCC2CC3)C2CCC1CC2.
What is the InChIKey of 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
The InChIKey is XASINWULUKBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22/c1-3-21-17-9-13-19(14-10-17)23(21)7-5-6-8-24-20-15-11-18(12-16-20)22(24)4-2/h1-2,17-20H,9-16H2.
What are the key properties of 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene?
2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene has a molecular weight of 310.44 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-[4-(3-ethynyl-2-bicyclo[2.2.2]oct-2-enyl)buta-1,3-diynyl]bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10495184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).