1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione

C13H16O4 — CID 134093530

IUPAC1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione
SMILESCC1=CC(=O)C2C3C(=O)CCOC3(C)C2(C)O1
InChIInChI=1S/C13H16O4/c1-7-6-9(15)11-10-8(14)4-5-16-12(10,2)13(11,3)17-7/h6,10-11H,4-5H2,1-3H3
InChIKeyQZLLKZASFZPJHG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.24
Rot. Bonds

About 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione

1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione (PubChem CID 134093530) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione.

Molecular Properties

Compound Name1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione
PubChem CID134093530
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione
SMILESCC1=CC(=O)C2C3C(=O)CCOC3(C)C2(C)O1
InChIInChI=1S/C13H16O4/c1-7-6-9(15)11-10-8(14)4-5-16-12(10,2)13(11,3)17-7/h6,10-11H,4-5H2,1-3H3
InChIKeyQZLLKZASFZPJHG-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione with MolForge

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Related Compounds

methyl (1R,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 102315687
methyl (1S,3R,11S)-2,2-dimethyl-9-oxo-6-oxatricyclo[5.3.1.03,11]undec-7-ene-1-carboxylate
CID 177449853

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione?
The IUPAC name of 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione (CID 134093530) is 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione.
What is the SMILES notation for 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione?
The canonical SMILES for 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione is CC1=CC(=O)C2C3C(=O)CCOC3(C)C2(C)O1.
What is the InChIKey of 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione?
The InChIKey is QZLLKZASFZPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-6-9(15)11-10-8(14)4-5-16-12(10,2)13(11,3)17-7/h6,10-11H,4-5H2,1-3H3.
What are the key properties of 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione?
1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione has a molecular weight of 236.27 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-3,12-dioxatricyclo[6.4.0.02,7]dodec-4-ene-6,9-dione is sourced from PubChem (CID 134093530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).