7-(4,4,4-triethoxybutyl)dodec-5-ene

C22H44O3 — CID 152500942

IUPAC7-(4,4,4-triethoxybutyl)dodec-5-ene
SMILESCCCCC=CC(CCCCC)CCCC(OCC)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-11-13-15-18-21(17-14-12-7-2)19-16-20-22(23-8-3,24-9-4)25-10-5/h15,18,21H,6-14,16-17,19-20H2,1-5H3
InChIKeyYDLLQPDPIWZERH-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.86
Rot. Bonds18

About 7-(4,4,4-triethoxybutyl)dodec-5-ene

7-(4,4,4-triethoxybutyl)dodec-5-ene (PubChem CID 152500942) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 7-(4,4,4-triethoxybutyl)dodec-5-ene.

Molecular Properties

Compound Name7-(4,4,4-triethoxybutyl)dodec-5-ene
PubChem CID152500942
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name7-(4,4,4-triethoxybutyl)dodec-5-ene
SMILESCCCCC=CC(CCCCC)CCCC(OCC)(OCC)OCC
InChIInChI=1S/C22H44O3/c1-6-11-13-15-18-21(17-14-12-7-2)19-16-20-22(23-8-3,24-9-4)25-10-5/h15,18,21H,6-14,16-17,19-20H2,1-5H3
InChIKeyYDLLQPDPIWZERH-UHFFFAOYSA-N
XLogP6.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7-(4,4,4-triethoxybutyl)dodec-5-ene?
The IUPAC name of 7-(4,4,4-triethoxybutyl)dodec-5-ene (CID 152500942) is 7-(4,4,4-triethoxybutyl)dodec-5-ene.
What is the SMILES notation for 7-(4,4,4-triethoxybutyl)dodec-5-ene?
The canonical SMILES for 7-(4,4,4-triethoxybutyl)dodec-5-ene is CCCCC=CC(CCCCC)CCCC(OCC)(OCC)OCC.
What is the InChIKey of 7-(4,4,4-triethoxybutyl)dodec-5-ene?
The InChIKey is YDLLQPDPIWZERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-6-11-13-15-18-21(17-14-12-7-2)19-16-20-22(23-8-3,24-9-4)25-10-5/h15,18,21H,6-14,16-17,19-20H2,1-5H3.
What are the key properties of 7-(4,4,4-triethoxybutyl)dodec-5-ene?
7-(4,4,4-triethoxybutyl)dodec-5-ene has a molecular weight of 356.59 g/mol, XLogP of 6.86, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-triethoxybutyl)dodec-5-ene is sourced from PubChem (CID 152500942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).