17-(trifluoromethylsilyl)heptadecyl prop-2-enoate

C21H39F3O2Si — CID 175896025

IUPAC17-(trifluoromethylsilyl)heptadecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCC[SiH2]C(F)(F)F
InChIInChI=1S/C21H39F3O2Si/c1-2-20(25)26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27-21(22,23)24/h2H,1,3-19,27H2
InChIKeyBKQUIUBPKJPSLR-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.67
Rot. Bonds19

About 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate

17-(trifluoromethylsilyl)heptadecyl prop-2-enoate (PubChem CID 175896025) has the molecular formula C21H39F3O2Si and a molecular weight of 408.62 g/mol. Its IUPAC name is 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate.

Molecular Properties

Compound Name17-(trifluoromethylsilyl)heptadecyl prop-2-enoate
PubChem CID175896025
Molecular FormulaC21H39F3O2Si
Molecular Weight408.62 g/mol
Exact Mass408.27
IUPAC Name17-(trifluoromethylsilyl)heptadecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCC[SiH2]C(F)(F)F
InChIInChI=1S/C21H39F3O2Si/c1-2-20(25)26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27-21(22,23)24/h2H,1,3-19,27H2
InChIKeyBKQUIUBPKJPSLR-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.67
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-methoxysilylhexyl prop-2-enoate
CID 150247885
13-chlorosilyltridecyl prop-2-enoate
CID 175525518
14-fluorotetradecyl prop-2-enoate
CID 142675259
11-fluoroundecyl prop-2-enoate
CID 88673047
14-(dichloromethylsilyl)tetradecyl prop-2-enoate
CID 172698392
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
12-hydroxydodecyl prop-2-enoate
CID 19859974
19-hydroxynonadecyl prop-2-enoate
CID 20625688
ethenol;5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentyl prop-2-enoate
CID 91459836

Frequently Asked Questions

What is the IUPAC name of 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate?
The IUPAC name of 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate (CID 175896025) is 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate.
What is the SMILES notation for 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate?
The canonical SMILES for 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCCCCCC[SiH2]C(F)(F)F.
What is the InChIKey of 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate?
The InChIKey is BKQUIUBPKJPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3O2Si/c1-2-20(25)26-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-27-21(22,23)24/h2H,1,3-19,27H2.
What are the key properties of 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate?
17-(trifluoromethylsilyl)heptadecyl prop-2-enoate has a molecular weight of 408.62 g/mol, XLogP of 6.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(trifluoromethylsilyl)heptadecyl prop-2-enoate is sourced from PubChem (CID 175896025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).