(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C21H20O4 — CID 172854705

IUPAC(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(OC(=O)C2CC3C(=O)C2C2C4C=CC(C4=O)C32)cc1C
InChIInChI=1S/C21H20O4/c1-9-3-4-11(7-10(9)2)25-21(24)15-8-14-16-12-5-6-13(19(12)22)17(16)18(15)20(14)23/h3-7,12-18H,8H2,1-2H3
InChIKeyYNQLQGZHWILTFP-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.66
Rot. Bonds2

About (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172854705) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172854705
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(OC(=O)C2CC3C(=O)C2C2C4C=CC(C4=O)C32)cc1C
InChIInChI=1S/C21H20O4/c1-9-3-4-11(7-10(9)2)25-21(24)15-8-14-16-12-5-6-13(19(12)22)17(16)18(15)20(14)23/h3-7,12-18H,8H2,1-2H3
InChIKeyYNQLQGZHWILTFP-UHFFFAOYSA-N
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3333203
2-O-(3,4-dimethylphenyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 91722244
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(3,4-dimethylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3399513
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172854705) is (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is Cc1ccc(OC(=O)C2CC3C(=O)C2C2C4C=CC(C4=O)C32)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is YNQLQGZHWILTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-9-3-4-11(7-10(9)2)25-21(24)15-8-14-16-12-5-6-13(19(12)22)17(16)18(15)20(14)23/h3-7,12-18H,8H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172854705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).