4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C7H8O2 — CID 73320957

IUPAC4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3OC3C1O2
InChIInChI=1S/C7H8O2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3
InChIKeyKJTMISGJGGEMPR-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.48
Rot. Bonds

About 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 73320957) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID73320957
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3OC3C1O2
InChIInChI=1S/C7H8O2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3
InChIKeyKJTMISGJGGEMPR-UHFFFAOYSA-N
XLogP0.48
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 73320957) is 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is CC12C=CC3OC3C1O2.
What is the InChIKey of 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is KJTMISGJGGEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3.
What are the key properties of 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 124.14 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 73320957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).