5,6-ditert-butylbicyclo[2.2.1]hept-2-ene

C15H26 — CID 20593329

IUPAC5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C1C2C=CC(C2)C1C(C)(C)C
InChIInChI=1S/C15H26/c1-14(2,3)12-10-7-8-11(9-10)13(12)15(4,5)6/h7-8,10-13H,9H2,1-6H3
InChIKeyBEONTHBUBSPTPJ-UHFFFAOYSA-N
MW206.37 g/mol
LogP4.52
Rot. Bonds

About 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene

5,6-ditert-butylbicyclo[2.2.1]hept-2-ene (PubChem CID 20593329) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
PubChem CID20593329
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)C1C2C=CC(C2)C1C(C)(C)C
InChIInChI=1S/C15H26/c1-14(2,3)12-10-7-8-11(9-10)13(12)15(4,5)6/h7-8,10-13H,9H2,1-6H3
InChIKeyBEONTHBUBSPTPJ-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 15837042
(1R,2S,5R,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626620
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622
9-tert-butyl-10-ethenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123942516
7-tert-butylbicyclo[2.2.1]hepta-2,5-diene
CID 15153947
1,2,3,4-tetratert-butylcyclobutane
CID 164732302
[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 102083542
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane
CID 90928180
5-tert-butylbicyclo[2.2.1]hept-2-en-7-ol
CID 155012044
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
(1S,3R,4R)-3-tert-butyl-2-thiabicyclo[2.2.1]hept-5-ene
CID 14110953

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene (CID 20593329) is 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene is CC(C)(C)C1C2C=CC(C2)C1C(C)(C)C.
What is the InChIKey of 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene?
The InChIKey is BEONTHBUBSPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26/c1-14(2,3)12-10-7-8-11(9-10)13(12)15(4,5)6/h7-8,10-13H,9H2,1-6H3.
What are the key properties of 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene?
5,6-ditert-butylbicyclo[2.2.1]hept-2-ene has a molecular weight of 206.37 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20593329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).