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

C11H18O2 — CID 102246362

IUPAC(1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(CCOO)[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-11(2)9-4-3-8(5-6-13-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1
InChIKeySJDQWYOWQZZFMK-UWVGGRQHSA-N
MW182.26 g/mol
LogP2.86
Rot. Bonds3

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

(1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 102246362) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID102246362
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(CCOO)[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-11(2)9-4-3-8(5-6-13-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1
InChIKeySJDQWYOWQZZFMK-UWVGGRQHSA-N
XLogP2.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 102246362) is (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)[C@H]2CC=C(CCOO)[C@@H]1C2.
What is the InChIKey of (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is SJDQWYOWQZZFMK-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)9-4-3-8(5-6-13-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 182.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(2-hydroperoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 102246362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).