4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C13H16O2 — CID 118418090

IUPAC4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC=CC12OC1C1(C)OC1(C=C)C=C2CC
InChIInChI=1S/C13H16O2/c1-5-9-8-12(6-2)11(4,15-12)10-13(9,7-3)14-10/h6-8,10H,2-3,5H2,1,4H3
InChIKeyDWTVLDIWHLQUFG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.37
Rot. Bonds3

About 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 118418090) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID118418090
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESC=CC12OC1C1(C)OC1(C=C)C=C2CC
InChIInChI=1S/C13H16O2/c1-5-9-8-12(6-2)11(4,15-12)10-13(9,7-3)14-10/h6-8,10H,2-3,5H2,1,4H3
InChIKeyDWTVLDIWHLQUFG-UHFFFAOYSA-N
XLogP2.37
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.37
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 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 118418090) is 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is C=CC12OC1C1(C)OC1(C=C)C=C2CC.
What is the InChIKey of 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is DWTVLDIWHLQUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-5-9-8-12(6-2)11(4,15-12)10-13(9,7-3)14-10/h6-8,10H,2-3,5H2,1,4H3.
What are the key properties of 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 204.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(ethenyl)-5-ethyl-1-methyl-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 118418090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).