5-ethynylbicyclo[2.2.2]oct-2-ene

C10H12 — CID 12662373

IUPAC5-ethynylbicyclo[2.2.2]oct-2-ene
SMILESC#CC1CC2C=CC1CC2
InChIInChI=1S/C10H12/c1-2-9-7-8-3-5-10(9)6-4-8/h1,3,5,8-10H,4,6-7H2
InChIKeyBTUABSKEBNTNII-UHFFFAOYSA-N
MW132.21 g/mol
LogP2.22
Rot. Bonds

About 5-ethynylbicyclo[2.2.2]oct-2-ene

5-ethynylbicyclo[2.2.2]oct-2-ene (PubChem CID 12662373) has the molecular formula C10H12 and a molecular weight of 132.21 g/mol. Its IUPAC name is 5-ethynylbicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name5-ethynylbicyclo[2.2.2]oct-2-ene
PubChem CID12662373
Molecular FormulaC10H12
Molecular Weight132.21 g/mol
Exact Mass132.09
IUPAC Name5-ethynylbicyclo[2.2.2]oct-2-ene
SMILESC#CC1CC2C=CC1CC2
InChIInChI=1S/C10H12/c1-2-9-7-8-3-5-10(9)6-4-8/h1,3,5,8-10H,4,6-7H2
InChIKeyBTUABSKEBNTNII-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynylbicyclo[2.2.2]oct-2-ene?
The IUPAC name of 5-ethynylbicyclo[2.2.2]oct-2-ene (CID 12662373) is 5-ethynylbicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 5-ethynylbicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 5-ethynylbicyclo[2.2.2]oct-2-ene is C#CC1CC2C=CC1CC2.
What is the InChIKey of 5-ethynylbicyclo[2.2.2]oct-2-ene?
The InChIKey is BTUABSKEBNTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12/c1-2-9-7-8-3-5-10(9)6-4-8/h1,3,5,8-10H,4,6-7H2.
What are the key properties of 5-ethynylbicyclo[2.2.2]oct-2-ene?
5-ethynylbicyclo[2.2.2]oct-2-ene has a molecular weight of 132.21 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylbicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 12662373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).