3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate

C17H33F3O2Si — CID 123302981

IUPAC3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate
SMILESCCC(C)C(CC(C)C)(C(=O)OCCC[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C17H33F3O2Si/c1-8-14(4)16(12-13(2)3,17(18,19)20)15(21)22-10-9-11-23(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyAFSUDEKDKCBONA-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.90
Rot. Bonds9

About 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate

3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate (PubChem CID 123302981) has the molecular formula C17H33F3O2Si and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate
PubChem CID123302981
Molecular FormulaC17H33F3O2Si
Molecular Weight354.53 g/mol
Exact Mass354.22
IUPAC Name3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate
SMILESCCC(C)C(CC(C)C)(C(=O)OCCC[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C17H33F3O2Si/c1-8-14(4)16(12-13(2)3,17(18,19)20)15(21)22-10-9-11-23(5,6)7/h13-14H,8-12H2,1-7H3
InChIKeyAFSUDEKDKCBONA-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate?
The IUPAC name of 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate (CID 123302981) is 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate?
The canonical SMILES for 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate is CCC(C)C(CC(C)C)(C(=O)OCCC[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate?
The InChIKey is AFSUDEKDKCBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O2Si/c1-8-14(4)16(12-13(2)3,17(18,19)20)15(21)22-10-9-11-23(5,6)7/h13-14H,8-12H2,1-7H3.
What are the key properties of 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate?
3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate has a molecular weight of 354.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl 3-methyl-2-(2-methylpropyl)-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 123302981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).