1,4-ditert-butylbicyclo[2.2.1]hept-2-ene

C15H26 — CID 144648547

IUPAC1,4-ditert-butylbicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C12C=CC(C(C)(C)C)(CC1)C2
InChIInChI=1S/C15H26/c1-12(2,3)14-7-9-15(11-14,10-8-14)13(4,5)6/h7,9H,8,10-11H2,1-6H3
InChIKeyWNHBZHBJMXQEDI-UHFFFAOYSA-N
MW206.37 g/mol
LogP4.81
Rot. Bonds

About 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene

1,4-ditert-butylbicyclo[2.2.1]hept-2-ene (PubChem CID 144648547) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,4-ditert-butylbicyclo[2.2.1]hept-2-ene
PubChem CID144648547
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name1,4-ditert-butylbicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C12C=CC(C(C)(C)C)(CC1)C2
InChIInChI=1S/C15H26/c1-12(2,3)14-7-9-15(11-14,10-8-14)13(4,5)6/h7,9H,8,10-11H2,1-6H3
InChIKeyWNHBZHBJMXQEDI-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.81
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 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene (CID 144648547) is 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene is CC(C)(C)C12C=CC(C(C)(C)C)(CC1)C2.
What is the InChIKey of 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene?
The InChIKey is WNHBZHBJMXQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26/c1-12(2,3)14-7-9-15(11-14,10-8-14)13(4,5)6/h7,9H,8,10-11H2,1-6H3.
What are the key properties of 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene?
1,4-ditert-butylbicyclo[2.2.1]hept-2-ene has a molecular weight of 206.37 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 144648547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).