3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene

C18H34 — CID 58349948

IUPAC3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene
SMILES[3H]C1(C)C(C)(C)C(C)(C)C(C)=C(C)C1(C)C(C)(C)C
InChIInChI=1S/C18H34/c1-12-13(2)18(11,15(4,5)6)14(3)17(9,10)16(12,7)8/h14H,1-11H3/i14T
InChIKeyOYQLBWMQMHBYAU-UUEKIZJGSA-N
MW252.48 g/mol
LogP6.08
Rot. Bonds

About 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene

3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene (PubChem CID 58349948) has the molecular formula C18H34 and a molecular weight of 252.48 g/mol. Its IUPAC name is 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene.

Molecular Properties

Compound Name3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene
PubChem CID58349948
Molecular FormulaC18H34
Molecular Weight252.48 g/mol
Exact Mass252.27
IUPAC Name3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene
SMILES[3H]C1(C)C(C)(C)C(C)(C)C(C)=C(C)C1(C)C(C)(C)C
InChIInChI=1S/C18H34/c1-12-13(2)18(11,15(4,5)6)14(3)17(9,10)16(12,7)8/h14H,1-11H3/i14T
InChIKeyOYQLBWMQMHBYAU-UUEKIZJGSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.48
LogP ≤ 56.08
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 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene?
The IUPAC name of 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene (CID 58349948) is 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene.
What is the SMILES notation for 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene?
The canonical SMILES for 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene is [3H]C1(C)C(C)(C)C(C)(C)C(C)=C(C)C1(C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene?
The InChIKey is OYQLBWMQMHBYAU-UUEKIZJGSA-N. The full InChI is InChI=1S/C18H34/c1-12-13(2)18(11,15(4,5)6)14(3)17(9,10)16(12,7)8/h14H,1-11H3/i14T.
What are the key properties of 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene?
3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene has a molecular weight of 252.48 g/mol, XLogP of 6.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,3,4,5,5,6,6-octamethyl-4-tritiocyclohexene is sourced from PubChem (CID 58349948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).