(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate

C28H44O5Si2 — CID 19104486

IUPAC(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C28H44O5Si2/c1-7-8-21-30-26-17-19-27(20-18-26)32-28(29)24-13-15-25(16-14-24)31-22-11-9-10-12-23-35(5,6)33-34(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyHHJOYVJOLCXDFS-UHFFFAOYSA-N
MW516.83 g/mol
LogP8.08
Rot. Bonds16

About (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate

(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate (PubChem CID 19104486) has the molecular formula C28H44O5Si2 and a molecular weight of 516.83 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
PubChem CID19104486
Molecular FormulaC28H44O5Si2
Molecular Weight516.83 g/mol
Exact Mass516.27
IUPAC Name(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C28H44O5Si2/c1-7-8-21-30-26-17-19-27(20-18-26)32-28(29)24-13-15-25(16-14-24)31-22-11-9-10-12-23-35(5,6)33-34(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyHHJOYVJOLCXDFS-UHFFFAOYSA-N
XLogP8.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 58.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
CID 177406775
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
CID 100914819
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
CID 14744873
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate?
The IUPAC name of (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate (CID 19104486) is (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate?
The canonical SMILES for (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate is CCCCOc1ccc(OC(=O)c2ccc(OCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate?
The InChIKey is HHJOYVJOLCXDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5Si2/c1-7-8-21-30-26-17-19-27(20-18-26)32-28(29)24-13-15-25(16-14-24)31-22-11-9-10-12-23-35(5,6)33-34(2,3)4/h13-20H,7-12,21-23H2,1-6H3.
What are the key properties of (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate?
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate has a molecular weight of 516.83 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate is sourced from PubChem (CID 19104486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).