methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate

C23H50O4Si2 — CID 6426037

IUPACmethyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate
SMILESCOC(=O)CC(O[Si](C)(C)C)C(C)(CCCC(C)CCCC(C)C)O[Si](C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-19(2)14-12-15-20(3)16-13-17-23(4,27-29(9,10)11)21(18-22(24)25-5)26-28(6,7)8/h19-21H,12-18H2,1-11H3
InChIKeyAIZMBMUXCGYZSE-UHFFFAOYSA-N
MW446.82 g/mol
LogP7.01
Rot. Bonds15

About methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate

methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate (PubChem CID 6426037) has the molecular formula C23H50O4Si2 and a molecular weight of 446.82 g/mol. Its IUPAC name is methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate.

Molecular Properties

Compound Namemethyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate
PubChem CID6426037
Molecular FormulaC23H50O4Si2
Molecular Weight446.82 g/mol
Exact Mass446.32
IUPAC Namemethyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate
SMILESCOC(=O)CC(O[Si](C)(C)C)C(C)(CCCC(C)CCCC(C)C)O[Si](C)(C)C
InChIInChI=1S/C23H50O4Si2/c1-19(2)14-12-15-20(3)16-13-17-23(4,27-29(9,10)11)21(18-22(24)25-5)26-28(6,7)8/h19-21H,12-18H2,1-11H3
InChIKeyAIZMBMUXCGYZSE-UHFFFAOYSA-N
XLogP7.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate with MolForge

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Related Compounds

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycarbonyl-2-methylnonanoic acid
CID 15605725
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
2,3-Bis(trimethylsilyloxy)-4-methyloctanoic acid methyl ester
CID 129717592
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
Glycerol, mono-(14-methyleicosanoate), bis-TMS
CID 91747626
Glycerol, mono-(14-methylheptadecanoate), bis-TMS
CID 91747627
Glycerol, mono-(14-methylhexadecanoate), bis-TMS
CID 91747628
Glycerol, mono-(2,14-dimethylhexadecanoate), bis-TMS
CID 91747629
Decanoic acid, 3-hydroxy-4-methyl, TBDMS, #1
CID 91753824
Dodecanoic acid, 3,7,11-trimethyl-2,3-bis(trimethylsilyloxy)-, trimethylsilyl ester
CID 6421177
Dodecanoic acid, 7,11-dimethyl-3-trimethylsilyloxy-3-trimethylsilyloxymethyl-, trimethylsilyl ester
CID 6421185

Frequently Asked Questions

What is the IUPAC name of methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate?
The IUPAC name of methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate (CID 6426037) is methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate.
What is the SMILES notation for methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate?
The canonical SMILES for methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate is COC(=O)CC(O[Si](C)(C)C)C(C)(CCCC(C)CCCC(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate?
The InChIKey is AIZMBMUXCGYZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O4Si2/c1-19(2)14-12-15-20(3)16-13-17-23(4,27-29(9,10)11)21(18-22(24)25-5)26-28(6,7)8/h19-21H,12-18H2,1-11H3.
What are the key properties of methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate?
methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate has a molecular weight of 446.82 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8,12-trimethyl-3,4-bis(trimethylsilyloxy)tridecanoate is sourced from PubChem (CID 6426037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).