(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione

C13H18O3 — CID 138570930

IUPAC(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione
SMILESCC12C/C=C\CCCC(C)(C1)C(=O)OC2=O
InChIInChI=1S/C13H18O3/c1-12-7-5-3-4-6-8-13(2,9-12)11(15)16-10(12)14/h3,5H,4,6-9H2,1-2H3/b5-3-
InChIKeyKJEFFHMQAQJAPS-HYXAFXHYSA-N
MW222.28 g/mol
LogP2.60
Rot. Bonds

About (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione

(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione (PubChem CID 138570930) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione.

Molecular Properties

Compound Name(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione
PubChem CID138570930
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione
SMILESCC12C/C=C\CCCC(C)(C1)C(=O)OC2=O
InChIInChI=1S/C13H18O3/c1-12-7-5-3-4-6-8-13(2,9-12)11(15)16-10(12)14/h3,5H,4,6-9H2,1-2H3/b5-3-
InChIKeyKJEFFHMQAQJAPS-HYXAFXHYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione?
The IUPAC name of (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione (CID 138570930) is (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione.
What is the SMILES notation for (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione?
The canonical SMILES for (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione is CC12C/C=C\CCCC(C)(C1)C(=O)OC2=O.
What is the InChIKey of (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione?
The InChIKey is KJEFFHMQAQJAPS-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-7-5-3-4-6-8-13(2,9-12)11(15)16-10(12)14/h3,5H,4,6-9H2,1-2H3/b5-3-.
What are the key properties of (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione?
(3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione has a molecular weight of 222.28 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,8-dimethyl-10-oxabicyclo[6.3.1]dodec-3-ene-9,11-dione is sourced from PubChem (CID 138570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).