2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C21H37F3O4Si — CID 19836107

IUPAC2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)C1CC(=O)O
InChIInChI=1S/C21H37F3O4Si/c1-20(2,3)29(4,5)28-16(8-6-7-13-21(22,23)24)11-9-15-10-12-18(25)17(15)14-19(26)27/h10,16-18,25H,6-9,11-14H2,1-5H3,(H,26,27)
InChIKeyNJWPIWNCUFGWDD-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.06
Rot. Bonds11

About 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836107) has the molecular formula C21H37F3O4Si and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
PubChem CID19836107
Molecular FormulaC21H37F3O4Si
Molecular Weight438.60 g/mol
Exact Mass438.24
IUPAC Name2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)C1CC(=O)O
InChIInChI=1S/C21H37F3O4Si/c1-20(2,3)29(4,5)28-16(8-6-7-13-21(22,23)24)11-9-15-10-12-18(25)17(15)14-19(26)27/h10,16-18,25H,6-9,11-14H2,1-5H3,(H,26,27)
InChIKeyNJWPIWNCUFGWDD-UHFFFAOYSA-N
XLogP6.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836107) is 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CC(C)(C)[Si](C)(C)OC(CCCCC(F)(F)F)CCC1=CCC(O)C1CC(=O)O.
What is the InChIKey of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
The InChIKey is NJWPIWNCUFGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O4Si/c1-20(2,3)29(4,5)28-16(8-6-7-13-21(22,23)24)11-9-15-10-12-18(25)17(15)14-19(26)27/h10,16-18,25H,6-9,11-14H2,1-5H3,(H,26,27).
What are the key properties of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?
2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 438.60 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).