3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol

C22H39F3O2Si — CID 70389593

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CCC1C(CCC(CCCCC(F)(F)F)O[Si](C)(C)C(C)(C)C)=CCC1O
InChIInChI=1S/C22H39F3O2Si/c1-7-10-19-17(13-15-20(19)26)12-14-18(11-8-9-16-22(23,24)25)27-28(5,6)21(2,3)4/h7,13,18-20,26H,1,8-12,14-16H2,2-6H3
InChIKeyHFPBPLKIYASLJV-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.16
Rot. Bonds11

About 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol

3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol (PubChem CID 70389593) has the molecular formula C22H39F3O2Si and a molecular weight of 420.63 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol
PubChem CID70389593
Molecular FormulaC22H39F3O2Si
Molecular Weight420.63 g/mol
Exact Mass420.27
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CCC1C(CCC(CCCCC(F)(F)F)O[Si](C)(C)C(C)(C)C)=CCC1O
InChIInChI=1S/C22H39F3O2Si/c1-7-10-19-17(13-15-20(19)26)12-14-18(11-8-9-16-22(23,24)25)27-28(5,6)21(2,3)4/h7,13,18-20,26H,1,8-12,14-16H2,2-6H3
InChIKeyHFPBPLKIYASLJV-UHFFFAOYSA-N
XLogP7.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
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 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol (CID 70389593) is 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol is C=CCC1C(CCC(CCCCC(F)(F)F)O[Si](C)(C)C(C)(C)C)=CCC1O.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The InChIKey is HFPBPLKIYASLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3O2Si/c1-7-10-19-17(13-15-20(19)26)12-14-18(11-8-9-16-22(23,24)25)27-28(5,6)21(2,3)4/h7,13,18-20,26H,1,8-12,14-16H2,2-6H3.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol has a molecular weight of 420.63 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-2-prop-2-enylcyclopent-3-en-1-ol is sourced from PubChem (CID 70389593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).