4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene

C19H30O2 — CID 118477847

IUPAC4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene
SMILESCC(C)(C)C1=C2OC3CCCCC3OC2=C(C(C)(C)C)C1
InChIInChI=1S/C19H30O2/c1-18(2,3)12-11-13(19(4,5)6)17-16(12)20-14-9-7-8-10-15(14)21-17/h14-15H,7-11H2,1-6H3
InChIKeyIFWDUGIMJLCFGV-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.35
Rot. Bonds

About 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene

4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene (PubChem CID 118477847) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene.

Molecular Properties

Compound Name4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene
PubChem CID118477847
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene
SMILESCC(C)(C)C1=C2OC3CCCCC3OC2=C(C(C)(C)C)C1
InChIInChI=1S/C19H30O2/c1-18(2,3)12-11-13(19(4,5)6)17-16(12)20-14-9-7-8-10-15(14)21-17/h14-15H,7-11H2,1-6H3
InChIKeyIFWDUGIMJLCFGV-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene?
The IUPAC name of 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene (CID 118477847) is 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene.
What is the SMILES notation for 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene?
The canonical SMILES for 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene is CC(C)(C)C1=C2OC3CCCCC3OC2=C(C(C)(C)C)C1.
What is the InChIKey of 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene?
The InChIKey is IFWDUGIMJLCFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-18(2,3)12-11-13(19(4,5)6)17-16(12)20-14-9-7-8-10-15(14)21-17/h14-15H,7-11H2,1-6H3.
What are the key properties of 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene?
4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene has a molecular weight of 290.45 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene is sourced from PubChem (CID 118477847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).