10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

C18H30O — CID 91048854

IUPAC10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(CC(C)(C)C)C1OC23C=CCCC2CCC1C3
InChIInChI=1S/C18H30O/c1-13(11-17(2,3)4)16-14-8-9-15-7-5-6-10-18(15,12-14)19-16/h6,10,13-16H,5,7-9,11-12H2,1-4H3
InChIKeyQYERGVHKBHKPOL-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.96
Rot. Bonds2

About 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene

10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (PubChem CID 91048854) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.

Molecular Properties

Compound Name10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
PubChem CID91048854
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
SMILESCC(CC(C)(C)C)C1OC23C=CCCC2CCC1C3
InChIInChI=1S/C18H30O/c1-13(11-17(2,3)4)16-14-8-9-15-7-5-6-10-18(15,12-14)19-16/h6,10,13-16H,5,7-9,11-12H2,1-4H3
InChIKeyQYERGVHKBHKPOL-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.96
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-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The IUPAC name of 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene (CID 91048854) is 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene.
What is the SMILES notation for 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The canonical SMILES for 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is CC(CC(C)(C)C)C1OC23C=CCCC2CCC1C3.
What is the InChIKey of 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
The InChIKey is QYERGVHKBHKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-13(11-17(2,3)4)16-14-8-9-15-7-5-6-10-18(15,12-14)19-16/h6,10,13-16H,5,7-9,11-12H2,1-4H3.
What are the key properties of 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene?
10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene has a molecular weight of 262.44 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,4-dimethylpentan-2-yl)-11-oxatricyclo[7.2.1.01,6]dodec-2-ene is sourced from PubChem (CID 91048854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).