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

C14H25F3O5Si — CID 156761989

IUPAC1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
SMILESCCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C14H25F3O5Si/c1-8-10(4)21-12(19)13(14(15,16)17,22-23(5,6)7)11(18)20-9(2)3/h9-10H,8H2,1-7H3
InChIKeyOSRBQZFQBUXAPB-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.43
Rot. Bonds7

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

1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate (PubChem CID 156761989) has the molecular formula C14H25F3O5Si and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
PubChem CID156761989
Molecular FormulaC14H25F3O5Si
Molecular Weight358.43 g/mol
Exact Mass358.14
IUPAC Name1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate
SMILESCCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C14H25F3O5Si/c1-8-10(4)21-12(19)13(14(15,16)17,22-23(5,6)7)11(18)20-9(2)3/h9-10H,8H2,1-7H3
InChIKeyOSRBQZFQBUXAPB-UHFFFAOYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.43
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-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The IUPAC name of 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate (CID 156761989) is 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate.
What is the SMILES notation for 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The canonical SMILES for 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate is CCC(C)OC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)F.
What is the InChIKey of 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
The InChIKey is OSRBQZFQBUXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O5Si/c1-8-10(4)21-12(19)13(14(15,16)17,22-23(5,6)7)11(18)20-9(2)3/h9-10H,8H2,1-7H3.
What are the key properties of 1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate?
1-O-butan-2-yl 3-O-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate has a molecular weight of 358.43 g/mol, XLogP of 3.43, 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-propan-2-yl 2-(trifluoromethyl)-2-trimethylsilyloxypropanedioate is sourced from PubChem (CID 156761989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).