bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene

C16H22O4 — CID 175323419

IUPACbicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene
SMILESC1=C2CCC(C1)C2.COOC(OOC)c1ccccc1
InChIInChI=1S/C9H12O4.C7H10/c1-10-12-9(13-11-2)8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7/h3-7,9H,1-2H3;1,7H,2-5H2
InChIKeyRXQFJVZCCIVYSG-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.96
Rot. Bonds5

About bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene

bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene (PubChem CID 175323419) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene
PubChem CID175323419
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namebicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene
SMILESC1=C2CCC(C1)C2.COOC(OOC)c1ccccc1
InChIInChI=1S/C9H12O4.C7H10/c1-10-12-9(13-11-2)8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7/h3-7,9H,1-2H3;1,7H,2-5H2
InChIKeyRXQFJVZCCIVYSG-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene?
The IUPAC name of bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene (CID 175323419) is bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene.
What is the SMILES notation for bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene?
The canonical SMILES for bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene is C1=C2CCC(C1)C2.COOC(OOC)c1ccccc1.
What is the InChIKey of bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene?
The InChIKey is RXQFJVZCCIVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C7H10/c1-10-12-9(13-11-2)8-6-4-3-5-7-8;1-2-7-4-3-6(1)5-7/h3-7,9H,1-2H3;1,7H,2-5H2.
What are the key properties of bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene?
bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene has a molecular weight of 278.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-1-ene;bis(methylperoxy)methylbenzene is sourced from PubChem (CID 175323419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).