2,3-diethynylbicyclo[2.2.2]oct-2-ene

C12H12 — CID 10630756

IUPAC2,3-diethynylbicyclo[2.2.2]oct-2-ene
SMILESC#CC1=C(C#C)C2CCC1CC2
InChIInChI=1S/C12H12/c1-3-11-9-5-7-10(8-6-9)12(11)4-2/h1-2,9-10H,5-8H2
InChIKeyRWQOXJANUNPMKT-UHFFFAOYSA-N
MW156.23 g/mol
LogP2.37
Rot. Bonds

About 2,3-diethynylbicyclo[2.2.2]oct-2-ene

2,3-diethynylbicyclo[2.2.2]oct-2-ene (PubChem CID 10630756) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 2,3-diethynylbicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name2,3-diethynylbicyclo[2.2.2]oct-2-ene
PubChem CID10630756
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name2,3-diethynylbicyclo[2.2.2]oct-2-ene
SMILESC#CC1=C(C#C)C2CCC1CC2
InChIInChI=1S/C12H12/c1-3-11-9-5-7-10(8-6-9)12(11)4-2/h1-2,9-10H,5-8H2
InChIKeyRWQOXJANUNPMKT-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 52.37
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 2,3-diethynylbicyclo[2.2.2]oct-2-ene?
The IUPAC name of 2,3-diethynylbicyclo[2.2.2]oct-2-ene (CID 10630756) is 2,3-diethynylbicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 2,3-diethynylbicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 2,3-diethynylbicyclo[2.2.2]oct-2-ene is C#CC1=C(C#C)C2CCC1CC2.
What is the InChIKey of 2,3-diethynylbicyclo[2.2.2]oct-2-ene?
The InChIKey is RWQOXJANUNPMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-3-11-9-5-7-10(8-6-9)12(11)4-2/h1-2,9-10H,5-8H2.
What are the key properties of 2,3-diethynylbicyclo[2.2.2]oct-2-ene?
2,3-diethynylbicyclo[2.2.2]oct-2-ene has a molecular weight of 156.23 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethynylbicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 10630756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).