methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate

C32H50O3SSi — CID 156806479

IUPACmethyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate
SMILESCCCCCCCCCC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O3SSi/c1-6-7-8-9-10-11-14-19-28(24-26-36-27-25-31(33)34-5)35-37(32(2,3)4,29-20-15-12-16-21-29)30-22-17-13-18-23-30/h12-13,15-18,20-23,28H,6-11,14,19,24-27H2,1-5H3
InChIKeyFCUDCYBLPCQSLW-UHFFFAOYSA-N
MW542.90 g/mol
LogP7.76
Rot. Bonds18

About methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate

methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate (PubChem CID 156806479) has the molecular formula C32H50O3SSi and a molecular weight of 542.90 g/mol. Its IUPAC name is methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate
PubChem CID156806479
Molecular FormulaC32H50O3SSi
Molecular Weight542.90 g/mol
Exact Mass542.32
IUPAC Namemethyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate
SMILESCCCCCCCCCC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H50O3SSi/c1-6-7-8-9-10-11-14-19-28(24-26-36-27-25-31(33)34-5)35-37(32(2,3)4,29-20-15-12-16-21-29)30-22-17-13-18-23-30/h12-13,15-18,20-23,28H,6-11,14,19,24-27H2,1-5H3
InChIKeyFCUDCYBLPCQSLW-UHFFFAOYSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(t-Butyl-thioethyl)nonyl (phenyltelluro)formate
CID 10814990
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
CID 14189186
S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate
CID 24828227
[(2S)-2-[tert-butyl(diphenyl)silyl]oxytetradecyl] 2,2-dimethylpropanoate
CID 134839010
tert-butyl-[(2R,5S)-5-butylsulfanylhexan-2-yl]oxy-diphenylsilane
CID 134846418
4-[Tert-butyl(diphenyl)silyl]oxytetradec-13-en-2-ynyl 2,2-dimethylpropanoate
CID 135078390
1-Tert-butylsulfanyldodecan-4-yl phenyltellanylformate
CID 10744164
1-O-acetyl-5-O-(tert-butyldiphenylsilyl)-2,3-dideoxy-4-thio-L-ribofuranose
CID 10873398
4-(S)-Acetylthio-5-t-butyldiphenylsilyloxypentanoic acid, methyl ester
CID 15126096
1-O-Acetyl-5-O-t-butyldiphenylsilyl-4-thio-2,3-dideoxyribofuranose
CID 15126098
Methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate
CID 57453774
(S)-methyl 2-(tert-butyldiphenylsilyloxy)-4-(methylthio)butanoate
CID 66813184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate?
The IUPAC name of methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate (CID 156806479) is methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate is CCCCCCCCCC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate?
The InChIKey is FCUDCYBLPCQSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O3SSi/c1-6-7-8-9-10-11-14-19-28(24-26-36-27-25-31(33)34-5)35-37(32(2,3)4,29-20-15-12-16-21-29)30-22-17-13-18-23-30/h12-13,15-18,20-23,28H,6-11,14,19,24-27H2,1-5H3.
What are the key properties of methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate?
methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate has a molecular weight of 542.90 g/mol, XLogP of 7.76, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[tert-butyl(diphenyl)silyl]oxydodecylsulfanyl]propanoate is sourced from PubChem (CID 156806479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).