9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C21H26 — CID 139698198

IUPAC9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCc1cc(C)c(C2CC3CC2C2C4C=CC(C4)C32)c(C)c1
InChIInChI=1S/C21H26/c1-11-6-12(2)19(13(3)7-11)17-9-16-10-18(17)21-15-5-4-14(8-15)20(16)21/h4-7,14-18,20-21H,8-10H2,1-3H3
InChIKeyCMDZFFWAWRAPKT-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.17
Rot. Bonds1

About 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139698198) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139698198
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCc1cc(C)c(C2CC3CC2C2C4C=CC(C4)C32)c(C)c1
InChIInChI=1S/C21H26/c1-11-6-12(2)19(13(3)7-11)17-9-16-10-18(17)21-15-5-4-14(8-15)20(16)21/h4-7,14-18,20-21H,8-10H2,1-3H3
InChIKeyCMDZFFWAWRAPKT-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139698198) is 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is Cc1cc(C)c(C2CC3CC2C2C4C=CC(C4)C32)c(C)c1.
What is the InChIKey of 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is CMDZFFWAWRAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26/c1-11-6-12(2)19(13(3)7-11)17-9-16-10-18(17)21-15-5-4-14(8-15)20(16)21/h4-7,14-18,20-21H,8-10H2,1-3H3.
What are the key properties of 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 278.44 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139698198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).