(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C15H26O2 — CID 11075506

IUPAC(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H26O2/c1-14(2,3)17-16-9-8-11-6-7-12-10-13(11)15(12,4)5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyKEUJIBJKNWSUPJ-STQMWFEESA-N
MW238.37 g/mol
LogP4.12
Rot. Bonds4

About (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 11075506) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID11075506
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H26O2/c1-14(2,3)17-16-9-8-11-6-7-12-10-13(11)15(12,4)5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyKEUJIBJKNWSUPJ-STQMWFEESA-N
XLogP4.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 11075506) is (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is KEUJIBJKNWSUPJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H26O2/c1-14(2,3)17-16-9-8-11-6-7-12-10-13(11)15(12,4)5/h6,12-13H,7-10H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 238.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(2-tert-butylperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 11075506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).