tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene

C26H30 — CID 161468262

IUPACtetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene
SMILESC1=CC2CC1C1C3CCC(C3)C21.C1=CC2CC1C1Cc3ccccc3C21
InChIInChI=1S/C14H14.C12H16/c1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-6,10-11,13-14H,7-8H2;1-2,7-12H,3-6H2
InChIKeyWCSMDFKJAGMNKZ-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.00
Rot. Bonds

About tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene

tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene (PubChem CID 161468262) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene
PubChem CID161468262
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene
SMILESC1=CC2CC1C1C3CCC(C3)C21.C1=CC2CC1C1Cc3ccccc3C21
InChIInChI=1S/C14H14.C12H16/c1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-6,10-11,13-14H,7-8H2;1-2,7-12H,3-6H2
InChIKeyWCSMDFKJAGMNKZ-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.00
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 tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene (CID 161468262) is tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene is C1=CC2CC1C1C3CCC(C3)C21.C1=CC2CC1C1Cc3ccccc3C21.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene?
The InChIKey is WCSMDFKJAGMNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C12H16/c1-2-4-12-9(3-1)8-13-10-5-6-11(7-10)14(12)13;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-6,10-11,13-14H,7-8H2;1-2,7-12H,3-6H2.
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene?
tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene has a molecular weight of 342.53 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,12-tetraene is sourced from PubChem (CID 161468262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).