[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate

C47H76O8Si4 — CID 100914819

IUPAC[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc1
InChIInChI=1S/C47H76O8Si4/c1-39-38-44(52-46(48)40-24-28-42(29-25-40)50-34-20-16-12-14-18-22-36-58(8,9)54-56(2,3)4)32-33-45(39)53-47(49)41-26-30-43(31-27-41)51-35-21-17-13-15-19-23-37-59(10,11)55-57(5,6)7/h24-33,38H,12-23,34-37H2,1-11H3
InChIKeyOUXZNMVUGBYNNU-UHFFFAOYSA-N
MW881.46 g/mol
LogP13.99
Rot. Bonds28

About [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate

[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate (PubChem CID 100914819) has the molecular formula C47H76O8Si4 and a molecular weight of 881.46 g/mol. Its IUPAC name is [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
PubChem CID100914819
Molecular FormulaC47H76O8Si4
Molecular Weight881.46 g/mol
Exact Mass880.46
IUPAC Name[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc1
InChIInChI=1S/C47H76O8Si4/c1-39-38-44(52-46(48)40-24-28-42(29-25-40)50-34-20-16-12-14-18-22-36-58(8,9)54-56(2,3)4)32-33-45(39)53-47(49)41-26-30-43(31-27-41)51-35-21-17-13-15-19-23-37-59(10,11)55-57(5,6)7/h24-33,38H,12-23,34-37H2,1-11H3
InChIKeyOUXZNMVUGBYNNU-UHFFFAOYSA-N
XLogP13.99
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.46
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[5-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]pentoxy]benzoyl]oxy-3-methylphenyl] 4-[5-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100914821
(4-butoxyphenyl) 4-[6-[dimethyl(trimethylsilyloxy)silyl]hexoxy]benzoate
CID 19104486
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668
4-[[4-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxybutyl-dimethylsilyl]oxy-dimethylsilyl]butyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 22706749
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
pentyl 2,5-bis[[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]benzoyl]oxy]benzoate
CID 20734021
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-[6-(4-methoxy-3-methylphenoxy)hexoxy]phenyl] 4-methylbenzoate
CID 144956520

Frequently Asked Questions

What is the IUPAC name of [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate?
The IUPAC name of [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate (CID 100914819) is [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate.
What is the SMILES notation for [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate?
The canonical SMILES for [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate is Cc1cc(OC(=O)c2ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCCCCC[Si](C)(C)O[Si](C)(C)C)cc1.
What is the InChIKey of [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate?
The InChIKey is OUXZNMVUGBYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O8Si4/c1-39-38-44(52-46(48)40-24-28-42(29-25-40)50-34-20-16-12-14-18-22-36-58(8,9)54-56(2,3)4)32-33-45(39)53-47(49)41-26-30-43(31-27-41)51-35-21-17-13-15-19-23-37-59(10,11)55-57(5,6)7/h24-33,38H,12-23,34-37H2,1-11H3.
What are the key properties of [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate?
[4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate has a molecular weight of 881.46 g/mol, XLogP of 13.99, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoyl]oxy-3-methylphenyl] 4-[8-[dimethyl(trimethylsilyloxy)silyl]octoxy]benzoate is sourced from PubChem (CID 100914819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).