3-Vinyltoluene oxide

C9H10O — CID 129717860

IUPAC5-ethenyl-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=C(C1O2)C=C
InChIInChI=1S/C9H10O/c1-3-7-5-4-6-9(2)8(7)10-9/h3-6,8H,1H2,2H3
InChIKeyZOYDCTPYLOGOLV-UHFFFAOYSA-N
MW134.17 g/mol
LogP1.50
Rot. Bonds1

About 3-Vinyltoluene oxide

3-Vinyltoluene oxide (PubChem CID 129717860) has the molecular formula C9H10O and a molecular weight of 134.17 g/mol. Its IUPAC name is 5-ethenyl-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name3-Vinyltoluene oxide
PubChem CID129717860
Molecular FormulaC9H10O
Molecular Weight134.17 g/mol
Exact Mass134.07
IUPAC Name5-ethenyl-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=C(C1O2)C=C
InChIInChI=1S/C9H10O/c1-3-7-5-4-6-9(2)8(7)10-9/h3-6,8H,1H2,2H3
InChIKeyZOYDCTPYLOGOLV-UHFFFAOYSA-N
XLogP1.50
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity237

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-Vinyltoluene oxide?
The IUPAC name of 3-Vinyltoluene oxide (CID 129717860) is 5-ethenyl-1-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 3-Vinyltoluene oxide?
The canonical SMILES for 3-Vinyltoluene oxide is CC12C=CC=C(C1O2)C=C.
What is the InChIKey of 3-Vinyltoluene oxide?
The InChIKey is ZOYDCTPYLOGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-3-7-5-4-6-9(2)8(7)10-9/h3-6,8H,1H2,2H3.
What are the key properties of 3-Vinyltoluene oxide?
3-Vinyltoluene oxide has a molecular weight of 134.17 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Vinyltoluene oxide is sourced from PubChem (CID 129717860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).