1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate

C15H25F5O5Si — CID 156762004

IUPAC1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O5Si/c1-7-8-9-23-11(21)13(25-26(4,5)6,12(22)24-10(2)3)14(16,17)15(18,19)20/h10H,7-9H2,1-6H3
InChIKeyBTSWLMHOCZRTHH-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.07
Rot. Bonds9

About 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate

1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (PubChem CID 156762004) has the molecular formula C15H25F5O5Si and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
PubChem CID156762004
Molecular FormulaC15H25F5O5Si
Molecular Weight408.44 g/mol
Exact Mass408.14
IUPAC Name1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate
SMILESCCCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H25F5O5Si/c1-7-8-9-23-11(21)13(25-26(4,5)6,12(22)24-10(2)3)14(16,17)15(18,19)20/h10H,7-9H2,1-6H3
InChIKeyBTSWLMHOCZRTHH-UHFFFAOYSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The IUPAC name of 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate (CID 156762004) is 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The canonical SMILES for 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is CCCCOC(=O)C(O[Si](C)(C)C)(C(=O)OC(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
The InChIKey is BTSWLMHOCZRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F5O5Si/c1-7-8-9-23-11(21)13(25-26(4,5)6,12(22)24-10(2)3)14(16,17)15(18,19)20/h10H,7-9H2,1-6H3.
What are the key properties of 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate?
1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate has a molecular weight of 408.44 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-propan-2-yl 2-(1,1,2,2,2-pentafluoroethyl)-2-trimethylsilyloxypropanedioate is sourced from PubChem (CID 156762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).