10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

C17H28O — CID 91105433

IUPAC10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(C1OC23C=CCCC2CCC1C3)C(C)(C)C
InChIInChI=1S/C17H28O/c1-12(16(2,3)4)15-13-8-9-14-7-5-6-10-17(14,11-13)18-15/h6,10,12-15H,5,7-9,11H2,1-4H3
InChIKeyWQFZSFFBDYZJHN-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.57
Rot. Bonds1

About 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 91105433) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID91105433
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(C1OC23C=CCCC2CCC1C3)C(C)(C)C
InChIInChI=1S/C17H28O/c1-12(16(2,3)4)15-13-8-9-14-7-5-6-10-17(14,11-13)18-15/h6,10,12-15H,5,7-9,11H2,1-4H3
InChIKeyWQFZSFFBDYZJHN-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 91105433) is 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC(C1OC23C=CCCC2CCC1C3)C(C)(C)C.
What is the InChIKey of 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is WQFZSFFBDYZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-12(16(2,3)4)15-13-8-9-14-7-5-6-10-17(14,11-13)18-15/h6,10,12-15H,5,7-9,11H2,1-4H3.
What are the key properties of 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 248.41 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,3-dimethylbutan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 91105433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).