2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene

C17H28 — CID 546588

IUPAC2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
InChIInChI=1S/C17H28/c1-15(2,3)13-9-10-17(7,8)12-14(11-13)16(4,5)6/h9-12H,1-8H3
InChIKeyXRNWYQIXEQYXPQ-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.53
Rot. Bonds

About 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene

2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 546588) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
PubChem CID546588
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCC1(C)C=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
InChIInChI=1S/C17H28/c1-15(2,3)13-9-10-17(7,8)12-14(11-13)16(4,5)6/h9-12H,1-8H3
InChIKeyXRNWYQIXEQYXPQ-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene (CID 546588) is 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene is CC1(C)C=CC(C(C)(C)C)=CC(C(C)(C)C)=C1.
What is the InChIKey of 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is XRNWYQIXEQYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-15(2,3)13-9-10-17(7,8)12-14(11-13)16(4,5)6/h9-12H,1-8H3.
What are the key properties of 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene?
2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 232.41 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-7,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 546588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).