triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane

C48H86O12Si2 — CID 59789592

IUPACtriethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
SMILESCCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C48H86O12Si2/c1-10-45(49-9)39-54-47-31-27-44(28-32-47)43-25-29-46(30-26-43)53-36-22-20-18-17-19-21-33-50-40-48(8,41-51-34-23-37-61(55-11-2,56-12-3)57-13-4)42-52-35-24-38-62(58-14-5,59-15-6)60-16-7/h25-32,45H,10-24,33-42H2,1-9H3
InChIKeyQNYVKEGMQWWWQU-UHFFFAOYSA-N
MW911.38 g/mol
LogP10.81
Rot. Bonds42

About triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane

triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane (PubChem CID 59789592) has the molecular formula C48H86O12Si2 and a molecular weight of 911.38 g/mol. Its IUPAC name is triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane.

Molecular Properties

Compound Nametriethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
PubChem CID59789592
Molecular FormulaC48H86O12Si2
Molecular Weight911.38 g/mol
Exact Mass910.57
IUPAC Nametriethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
SMILESCCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C48H86O12Si2/c1-10-45(49-9)39-54-47-31-27-44(28-32-47)43-25-29-46(30-26-43)53-36-22-20-18-17-19-21-33-50-40-48(8,41-51-34-23-37-61(55-11-2,56-12-3)57-13-4)42-52-35-24-38-62(58-14-5,59-15-6)60-16-7/h25-32,45H,10-24,33-42H2,1-9H3
InChIKeyQNYVKEGMQWWWQU-UHFFFAOYSA-N
XLogP10.81
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.38
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The IUPAC name of triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane (CID 59789592) is triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane.
What is the SMILES notation for triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The canonical SMILES for triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane is CCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC(CC)OC)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The InChIKey is QNYVKEGMQWWWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O12Si2/c1-10-45(49-9)39-54-47-31-27-44(28-32-47)43-25-29-46(30-26-43)53-36-22-20-18-17-19-21-33-50-40-48(8,41-51-34-23-37-61(55-11-2,56-12-3)57-13-4)42-52-35-24-38-62(58-14-5,59-15-6)60-16-7/h25-32,45H,10-24,33-42H2,1-9H3.
What are the key properties of triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane has a molecular weight of 911.38 g/mol, XLogP of 10.81, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[3-[2-[8-[4-[4-(2-methoxybutoxy)phenyl]phenoxy]octoxymethyl]-2-methyl-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane is sourced from PubChem (CID 59789592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).