[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate

C17H31F3O2Si — CID 91694160

IUPAC[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate
SMILESCCCCCC/C=C\CCCC(=O)O[Si](C)(C)CCC(F)(F)F
InChIInChI=1S/C17H31F3O2Si/c1-4-5-6-7-8-9-10-11-12-13-16(21)22-23(2,3)15-14-17(18,19)20/h9-10H,4-8,11-15H2,1-3H3/b10-9-
InChIKeyOCOYVVOZIHDCLF-KTKRTIGZSA-N
MW352.51 g/mol
LogP6.38
Rot. Bonds12

About [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate

[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate (PubChem CID 91694160) has the molecular formula C17H31F3O2Si and a molecular weight of 352.51 g/mol. Its IUPAC name is [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate.

Molecular Properties

Compound Name[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate
PubChem CID91694160
Molecular FormulaC17H31F3O2Si
Molecular Weight352.51 g/mol
Exact Mass352.20
IUPAC Name[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate
SMILESCCCCCC/C=C\CCCC(=O)O[Si](C)(C)CCC(F)(F)F
InChIInChI=1S/C17H31F3O2Si/c1-4-5-6-7-8-9-10-11-12-13-16(21)22-23(2,3)15-14-17(18,19)20/h9-10H,4-8,11-15H2,1-3H3/b10-9-
InChIKeyOCOYVVOZIHDCLF-KTKRTIGZSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate?
The IUPAC name of [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate (CID 91694160) is [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate.
What is the SMILES notation for [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate?
The canonical SMILES for [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate is CCCCCC/C=C\CCCC(=O)O[Si](C)(C)CCC(F)(F)F.
What is the InChIKey of [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate?
The InChIKey is OCOYVVOZIHDCLF-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H31F3O2Si/c1-4-5-6-7-8-9-10-11-12-13-16(21)22-23(2,3)15-14-17(18,19)20/h9-10H,4-8,11-15H2,1-3H3/b10-9-.
What are the key properties of [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate?
[dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate has a molecular weight of 352.51 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(3,3,3-trifluoropropyl)silyl] (Z)-dodec-5-enoate is sourced from PubChem (CID 91694160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).