1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate

C13H23F3O5Si — CID 156761990

IUPAC1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
SMILESCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)CC)C(F)(F)F
InChIInChI=1S/C13H23F3O5Si/c1-7-9(3)20-11(18)12(13(14,15)16,10(17)19-8-2)21-22(4,5)6/h9H,7-8H2,1-6H3
InChIKeyDRRRQADJWXTHQN-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.04
Rot. Bonds7

About 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate

1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate (PubChem CID 156761990) has the molecular formula C13H23F3O5Si and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
PubChem CID156761990
Molecular FormulaC13H23F3O5Si
Molecular Weight344.40 g/mol
Exact Mass344.13
IUPAC Name1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
SMILESCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)CC)C(F)(F)F
InChIInChI=1S/C13H23F3O5Si/c1-7-9(3)20-11(18)12(13(14,15)16,10(17)19-8-2)21-22(4,5)6/h9H,7-8H2,1-6H3
InChIKeyDRRRQADJWXTHQN-UHFFFAOYSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The IUPAC name of 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate (CID 156761990) is 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate.
What is the SMILES notation for 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The canonical SMILES for 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate is CCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)CC)C(F)(F)F.
What is the InChIKey of 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The InChIKey is DRRRQADJWXTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O5Si/c1-7-9(3)20-11(18)12(13(14,15)16,10(17)19-8-2)21-22(4,5)6/h9H,7-8H2,1-6H3.
What are the key properties of 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate has a molecular weight of 344.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 3-O-ethyl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate is sourced from PubChem (CID 156761990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).