1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate

C27H53F3O5Si2 — CID 58282925

IUPAC1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC(C)(C)C(CC)C(=O)OCCCC(F)(F)F
InChIInChI=1S/C27H53F3O5Si2/c1-11-13-19-36(7,8)35-37(9,10)20-15-18-34-24(32)26(5,6)21-25(3,4)22(12-2)23(31)33-17-14-16-27(28,29)30/h22H,11-21H2,1-10H3
InChIKeyBXRLEGCDDLWHCX-UHFFFAOYSA-N
MW570.88 g/mol
LogP8.50
Rot. Bonds18

About 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate

1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate (PubChem CID 58282925) has the molecular formula C27H53F3O5Si2 and a molecular weight of 570.88 g/mol. Its IUPAC name is 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate.

Molecular Properties

Compound Name1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate
PubChem CID58282925
Molecular FormulaC27H53F3O5Si2
Molecular Weight570.88 g/mol
Exact Mass570.34
IUPAC Name1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate
SMILESCCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC(C)(C)C(CC)C(=O)OCCCC(F)(F)F
InChIInChI=1S/C27H53F3O5Si2/c1-11-13-19-36(7,8)35-37(9,10)20-15-18-34-24(32)26(5,6)21-25(3,4)22(12-2)23(31)33-17-14-16-27(28,29)30/h22H,11-21H2,1-10H3
InChIKeyBXRLEGCDDLWHCX-UHFFFAOYSA-N
XLogP8.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate?
The IUPAC name of 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate (CID 58282925) is 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate.
What is the SMILES notation for 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate?
The canonical SMILES for 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate is CCCC[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(C)(C)CC(C)(C)C(CC)C(=O)OCCCC(F)(F)F.
What is the InChIKey of 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate?
The InChIKey is BXRLEGCDDLWHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53F3O5Si2/c1-11-13-19-36(7,8)35-37(9,10)20-15-18-34-24(32)26(5,6)21-25(3,4)22(12-2)23(31)33-17-14-16-27(28,29)30/h22H,11-21H2,1-10H3.
What are the key properties of 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate?
1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate has a molecular weight of 570.88 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 6-O-(4,4,4-trifluorobutyl) 5-ethyl-2,2,4,4-tetramethylhexanedioate is sourced from PubChem (CID 58282925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).