ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate

C22H44O6Si3 — CID 161327572

IUPACethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate
SMILESC.CC.COC(=O)C(=O)c1ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1
InChIInChI=1S/C19H34O6Si3.C2H6.CH4/c1-22-19(21)18(20)16-10-12-17(13-11-16)23-14-9-15-28(8,24-26(2,3)4)25-27(5,6)7;1-2;/h10-13H,9,14-15H2,1-8H3;1-2H3;1H4
InChIKeyVKYXJAOTAFOCHF-UHFFFAOYSA-N
MW488.85 g/mol
LogP6.25
Rot. Bonds11

About ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate

ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate (PubChem CID 161327572) has the molecular formula C22H44O6Si3 and a molecular weight of 488.85 g/mol. Its IUPAC name is ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate
PubChem CID161327572
Molecular FormulaC22H44O6Si3
Molecular Weight488.85 g/mol
Exact Mass488.24
IUPAC Nameethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate
SMILESC.CC.COC(=O)C(=O)c1ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1
InChIInChI=1S/C19H34O6Si3.C2H6.CH4/c1-22-19(21)18(20)16-10-12-17(13-11-16)23-14-9-15-28(8,24-26(2,3)4)25-27(5,6)7;1-2;/h10-13H,9,14-15H2,1-8H3;1-2H3;1H4
InChIKeyVKYXJAOTAFOCHF-UHFFFAOYSA-N
XLogP6.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-oxoacetate
CID 54129750
2-[2-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]phenyl]-2-oxoacetyl]oxyethyl 2-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]phenyl]-2-oxoacetate
CID 20801350
ethyl 2-[4-[[[4-(2-ethoxy-2-oxoacetyl)phenoxy]-methyl-trimethylsilyloxysilyl]oxy-methyl-trimethylsilyloxysilyl]oxyphenyl]-2-oxoacetate;ethyl 2-[4-[3-[[[4-(2-ethoxy-2-oxoacetyl)phenoxy]-methyl-trimethylsilyloxysilyl]oxy-methyl-trimethylsilyloxysilyl]propoxy]phenyl]-2-oxoacetate;ethyl 2-oxo-2-(4-propoxyphenyl)acetate
CID 158486381
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
1-[4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propoxy]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 18728701
2,2-dimethyl-1-[4-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxy]phenyl]pentan-1-one;2,2-dimethyl-1-[4-[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]ethoxy]phenyl]propan-1-one
CID 90949079
methyl 2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetate
CID 54406942
dioxosilane;methyl 4-(3-trimethoxysilylpropoxy)benzoate
CID 157094807
1-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one;methane
CID 157392457
[3-[4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoyl]oxyphenyl] 4-[3-[dimethyl(trimethylsilyloxy)silyl]propoxy]benzoate
CID 101347668
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
hydroxy-[3-[4-[3-[hydroxy(dimethyl)silyl]propoxy]phenoxy]propyl]-dimethylsilane
CID 123925511

Frequently Asked Questions

What is the IUPAC name of ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate?
The IUPAC name of ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate (CID 161327572) is ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate.
What is the SMILES notation for ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate?
The canonical SMILES for ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate is C.CC.COC(=O)C(=O)c1ccc(OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)cc1.
What is the InChIKey of ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate?
The InChIKey is VKYXJAOTAFOCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6Si3.C2H6.CH4/c1-22-19(21)18(20)16-10-12-17(13-11-16)23-14-9-15-28(8,24-26(2,3)4)25-27(5,6)7;1-2;/h10-13H,9,14-15H2,1-8H3;1-2H3;1H4.
What are the key properties of ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate?
ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate has a molecular weight of 488.85 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methyl 2-[4-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenyl]-2-oxoacetate is sourced from PubChem (CID 161327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).