1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene

C5H6O3 — CID 71365320

IUPAC1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene
SMILESCC12C=CC(OO1)O2
InChIInChI=1S/C5H6O3/c1-5-3-2-4(6-5)7-8-5/h2-4H,1H3
InChIKeyHALJZYJCZSWUGL-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.58
Rot. Bonds

About 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene

1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene (PubChem CID 71365320) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene
PubChem CID71365320
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene
SMILESCC12C=CC(OO1)O2
InChIInChI=1S/C5H6O3/c1-5-3-2-4(6-5)7-8-5/h2-4H,1H3
InChIKeyHALJZYJCZSWUGL-UHFFFAOYSA-N
XLogP0.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene (CID 71365320) is 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene is CC12C=CC(OO1)O2.
What is the InChIKey of 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene?
The InChIKey is HALJZYJCZSWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-5-3-2-4(6-5)7-8-5/h2-4H,1H3.
What are the key properties of 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene?
1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene has a molecular weight of 114.10 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,7-trioxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 71365320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).