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

C48H84O12Si2 — CID 91192068

IUPACtriethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
SMILESCCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC3(C)COC3)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C48H84O12Si2/c1-9-55-61(56-10-2,57-11-3)35-21-32-50-38-47(7,39-51-33-22-36-62(58-12-4,59-13-5)60-14-6)37-49-31-19-17-15-16-18-20-34-53-45-27-23-43(24-28-45)44-25-29-46(30-26-44)54-42-48(8)40-52-41-48/h23-30H,9-22,31-42H2,1-8H3
InChIKeyKDCSQWRTMZMJCP-UHFFFAOYSA-N
MW909.36 g/mol
LogP10.42
Rot. Bonds40

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

triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane (PubChem CID 91192068) has the molecular formula C48H84O12Si2 and a molecular weight of 909.36 g/mol. Its IUPAC name is triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane.

Molecular Properties

Compound Nametriethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
PubChem CID91192068
Molecular FormulaC48H84O12Si2
Molecular Weight909.36 g/mol
Exact Mass908.55
IUPAC Nametriethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane
SMILESCCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC3(C)COC3)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C48H84O12Si2/c1-9-55-61(56-10-2,57-11-3)35-21-32-50-38-47(7,39-51-33-22-36-62(58-12-4,59-13-5)60-14-6)37-49-31-19-17-15-16-18-20-34-53-45-27-23-43(24-28-45)44-25-29-46(30-26-44)54-42-48(8)40-52-41-48/h23-30H,9-22,31-42H2,1-8H3
InChIKeyKDCSQWRTMZMJCP-UHFFFAOYSA-N
XLogP10.42
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.36
LogP ≤ 510.42
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-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The IUPAC name of triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane (CID 91192068) is triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane.
What is the SMILES notation for triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The canonical SMILES for triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane is CCO[Si](CCCOCC(C)(COCCCCCCCCOc1ccc(-c2ccc(OCC3(C)COC3)cc2)cc1)COCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
The InChIKey is KDCSQWRTMZMJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84O12Si2/c1-9-55-61(56-10-2,57-11-3)35-21-32-50-38-47(7,39-51-33-22-36-62(58-12-4,59-13-5)60-14-6)37-49-31-19-17-15-16-18-20-34-53-45-27-23-43(24-28-45)44-25-29-46(30-26-44)54-42-48(8)40-52-41-48/h23-30H,9-22,31-42H2,1-8H3.
What are the key properties of triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane?
triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane has a molecular weight of 909.36 g/mol, XLogP of 10.42, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[3-[2-methyl-2-[8-[4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxymethyl]-3-(3-triethoxysilylpropoxy)propoxy]propyl]silane is sourced from PubChem (CID 91192068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).