9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C24H40O4 — CID 139891333

IUPAC9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OC1C2CC(C1OC(C)OCCCC)C1C3C=CC(C3)C21
InChIInChI=1S/C24H40O4/c1-5-7-11-25-15(3)27-23-19-14-20(22-18-10-9-17(13-18)21(19)22)24(23)28-16(4)26-12-8-6-2/h9-10,15-24H,5-8,11-14H2,1-4H3
InChIKeyFQEMYKQXHUDPIY-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.17
Rot. Bonds12

About 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 139891333) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID139891333
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCCCOC(C)OC1C2CC(C1OC(C)OCCCC)C1C3C=CC(C3)C21
InChIInChI=1S/C24H40O4/c1-5-7-11-25-15(3)27-23-19-14-20(22-18-10-9-17(13-18)21(19)22)24(23)28-16(4)26-12-8-6-2/h9-10,15-24H,5-8,11-14H2,1-4H3
InChIKeyFQEMYKQXHUDPIY-UHFFFAOYSA-N
XLogP5.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 139891333) is 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CCCCOC(C)OC1C2CC(C1OC(C)OCCCC)C1C3C=CC(C3)C21.
What is the InChIKey of 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is FQEMYKQXHUDPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-7-11-25-15(3)27-23-19-14-20(22-18-10-9-17(13-18)21(19)22)24(23)28-16(4)26-12-8-6-2/h9-10,15-24H,5-8,11-14H2,1-4H3.
What are the key properties of 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 392.58 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(1-butoxyethoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 139891333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).