3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene

C13H18O — CID 74944093

IUPAC3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene
SMILESCC1=CC23CC4CC(OC4(C)C2)C3C1
InChIInChI=1S/C13H18O/c1-8-3-10-11-4-9-6-13(10,5-8)7-12(9,2)14-11/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyLERGEWZUCUNUTR-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.91
Rot. Bonds

About 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene

3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene (PubChem CID 74944093) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene.

Molecular Properties

Compound Name3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene
PubChem CID74944093
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene
SMILESCC1=CC23CC4CC(OC4(C)C2)C3C1
InChIInChI=1S/C13H18O/c1-8-3-10-11-4-9-6-13(10,5-8)7-12(9,2)14-11/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyLERGEWZUCUNUTR-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.91
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 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene?
The IUPAC name of 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene (CID 74944093) is 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene.
What is the SMILES notation for 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene?
The canonical SMILES for 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene is CC1=CC23CC4CC(OC4(C)C2)C3C1.
What is the InChIKey of 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene?
The InChIKey is LERGEWZUCUNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-8-3-10-11-4-9-6-13(10,5-8)7-12(9,2)14-11/h5,9-11H,3-4,6-7H2,1-2H3.
What are the key properties of 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene?
3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene has a molecular weight of 190.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-7-oxatetracyclo[6.2.1.16,9.01,5]dodec-2-ene is sourced from PubChem (CID 74944093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).