tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H24O2 — CID 15538966

IUPACtert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O2/c1-17(2,3)19-16(18)13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h4-5,9-15H,6-8H2,1-3H3
InChIKeyLHGAUDNQZATZNL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 15538966) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID15538966
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nametert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H24O2/c1-17(2,3)19-16(18)13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h4-5,9-15H,6-8H2,1-3H3
InChIKeyLHGAUDNQZATZNL-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.42
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 tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 15538966) is tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is LHGAUDNQZATZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(2,3)19-16(18)13-8-11-7-12(13)15-10-5-4-9(6-10)14(11)15/h4-5,9-15H,6-8H2,1-3H3.
What are the key properties of tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 260.38 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 15538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).