(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C23H34O2 — CID 172737418

IUPAC(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCCCC1
InChIInChI=1S/C23H34O2/c1-2-23(10-6-4-3-5-7-11-23)25-22(24)19-14-17-13-18(19)21-16-9-8-15(12-16)20(17)21/h8-9,15-21H,2-7,10-14H2,1H3
InChIKeyIQBDDUXZQLDHTD-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.52
Rot. Bonds3

About (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172737418) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172737418
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCCCC1
InChIInChI=1S/C23H34O2/c1-2-23(10-6-4-3-5-7-11-23)25-22(24)19-14-17-13-18(19)21-16-9-8-15(12-16)20(17)21/h8-9,15-21H,2-7,10-14H2,1H3
InChIKeyIQBDDUXZQLDHTD-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172737418) is (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CCCCCCC1.
What is the InChIKey of (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is IQBDDUXZQLDHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-2-23(10-6-4-3-5-7-11-23)25-22(24)19-14-17-13-18(19)21-16-9-8-15(12-16)20(17)21/h8-9,15-21H,2-7,10-14H2,1H3.
What are the key properties of (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172737418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).