1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate

C13H21F5O5Si — CID 156762003

IUPAC1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCCOC(=O)C(O[Si](C)(C)C)(C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O5Si/c1-6-8-22-10(20)11(9(19)21-7-2,23-24(3,4)5)12(14,15)13(16,17)18/h6-8H2,1-5H3
InChIKeyBLKYBEATDVNTAE-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.29
Rot. Bonds8

About 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate

1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (PubChem CID 156762003) has the molecular formula C13H21F5O5Si and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
PubChem CID156762003
Molecular FormulaC13H21F5O5Si
Molecular Weight380.38 g/mol
Exact Mass380.11
IUPAC Name1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCCOC(=O)C(O[Si](C)(C)C)(C(=O)OCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O5Si/c1-6-8-22-10(20)11(9(19)21-7-2,23-24(3,4)5)12(14,15)13(16,17)18/h6-8H2,1-5H3
InChIKeyBLKYBEATDVNTAE-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (CID 156762003) is 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is CCCOC(=O)C(O[Si](C)(C)C)(C(=O)OCC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The InChIKey is BLKYBEATDVNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O5Si/c1-6-8-22-10(20)11(9(19)21-7-2,23-24(3,4)5)12(14,15)13(16,17)18/h6-8H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate has a molecular weight of 380.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is sourced from PubChem (CID 156762003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).