6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C26H36O2 — CID 91239710

About 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 91239710) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
• PubChem CID: 91239710
• Molecular Formula: C26H36O2
• Molecular Weight: 380.57 g/mol
• Exact Mass: 380.27
• IUPAC Name: 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
• SMILES: CC(C)(C1CC2CC1C1CCCC21)C12CC(C(=O)O)C(C1)C1C3C=CC(C3)C12
• InChI: InChI=1S/C26H36O2/c1-25(2,21-10-15-9-18(21)17-5-3-4-16(15)17)26-11-19(20(12-26)24(27)28)22-13-6-7-14(8-13)23(22)26/h6-7,13-23H,3-5,8-12H2,1-2H3,(H,27,28)
• InChIKey: DRUWOKHQCNQRAE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The IUPAC name of 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 91239710) is 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

What is the SMILES notation for 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The canonical SMILES for 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC(C)(C1CC2CC1C1CCCC21)C12CC(C(=O)O)C(C1)C1C3C=CC(C3)C12.

What is the InChIKey of 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The InChIKey is DRUWOKHQCNQRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-25(2,21-10-15-9-18(21)17-5-3-4-16(15)17)26-11-19(20(12-26)24(27)28)22-13-6-7-14(8-13)23(22)26/h6-7,13-23H,3-5,8-12H2,1-2H3,(H,27,28).

What are the key properties of 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 380.57 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 91239710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).