1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene

C20H36 — CID 58321377

IUPAC1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene
SMILESCC(C)C1C2C=CC(C(C)C)(C(C(C)C)C2)C1C(C)C
InChIInChI=1S/C20H36/c1-12(2)17-11-16-9-10-20(17,15(7)8)19(14(5)6)18(16)13(3)4/h9-10,12-19H,11H2,1-8H3
InChIKeyVTNKVRBZVWWREZ-UHFFFAOYSA-N
MW276.51 g/mol
LogP6.04
Rot. Bonds4

About 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene

1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene (PubChem CID 58321377) has the molecular formula C20H36 and a molecular weight of 276.51 g/mol. Its IUPAC name is 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene
PubChem CID58321377
Molecular FormulaC20H36
Molecular Weight276.51 g/mol
Exact Mass276.28
IUPAC Name1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene
SMILESCC(C)C1C2C=CC(C(C)C)(C(C(C)C)C2)C1C(C)C
InChIInChI=1S/C20H36/c1-12(2)17-11-16-9-10-20(17,15(7)8)19(14(5)6)18(16)13(3)4/h9-10,12-19H,11H2,1-8H3
InChIKeyVTNKVRBZVWWREZ-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene (CID 58321377) is 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene is CC(C)C1C2C=CC(C(C)C)(C(C(C)C)C2)C1C(C)C.
What is the InChIKey of 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is VTNKVRBZVWWREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36/c1-12(2)17-11-16-9-10-20(17,15(7)8)19(14(5)6)18(16)13(3)4/h9-10,12-19H,11H2,1-8H3.
What are the key properties of 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene?
1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 276.51 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7-tetra(propan-2-yl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 58321377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).