bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol

C11H12O2 — CID 23187370

IUPACbicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol
SMILESOCC1CO1.c1cc2ccc1cc2
InChIInChI=1S/C8H6.C3H6O2/c1-2-8-5-3-7(1)4-6-8;4-1-3-2-5-3/h1-6H;3-4H,1-2H2
InChIKeyQEPWTXHHGNPDEZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.66
Rot. Bonds1

About bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol

bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol (PubChem CID 23187370) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol.

Molecular Properties

Compound Namebicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol
PubChem CID23187370
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Namebicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol
SMILESOCC1CO1.c1cc2ccc1cc2
InChIInChI=1S/C8H6.C3H6O2/c1-2-8-5-3-7(1)4-6-8;4-1-3-2-5-3/h1-6H;3-4H,1-2H2
InChIKeyQEPWTXHHGNPDEZ-UHFFFAOYSA-N
XLogP1.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol?
The IUPAC name of bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol (CID 23187370) is bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol.
What is the SMILES notation for bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol?
The canonical SMILES for bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol is OCC1CO1.c1cc2ccc1cc2.
What is the InChIKey of bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol?
The InChIKey is QEPWTXHHGNPDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C3H6O2/c1-2-8-5-3-7(1)4-6-8;4-1-3-2-5-3/h1-6H;3-4H,1-2H2.
What are the key properties of bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol?
bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol has a molecular weight of 176.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octa-1,3,5,7-tetraene;oxiran-2-ylmethanol is sourced from PubChem (CID 23187370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).