methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate

C33H52O3SSi — CID 156806445

IUPACmethyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate
SMILESCCCCCCCCC(CCSCCCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H52O3SSi/c1-6-7-8-9-10-13-20-29(26-28-37-27-19-18-25-32(34)35-5)36-38(33(2,3)4,30-21-14-11-15-22-30)31-23-16-12-17-24-31/h11-12,14-17,21-24,29H,6-10,13,18-20,25-28H2,1-5H3
InChIKeyUDVDBSMXDJGPGR-UHFFFAOYSA-N
MW556.93 g/mol
LogP8.15
Rot. Bonds19

About methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate

methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate (PubChem CID 156806445) has the molecular formula C33H52O3SSi and a molecular weight of 556.93 g/mol. Its IUPAC name is methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate
PubChem CID156806445
Molecular FormulaC33H52O3SSi
Molecular Weight556.93 g/mol
Exact Mass556.34
IUPAC Namemethyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate
SMILESCCCCCCCCC(CCSCCCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H52O3SSi/c1-6-7-8-9-10-13-20-29(26-28-37-27-19-18-25-32(34)35-5)36-38(33(2,3)4,30-21-14-11-15-22-30)31-23-16-12-17-24-31/h11-12,14-17,21-24,29H,6-10,13,18-20,25-28H2,1-5H3
InChIKeyUDVDBSMXDJGPGR-UHFFFAOYSA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.93
LogP ≤ 58.15
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

methyl (2S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 10874243
Methyl 4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 85297680
methyl (2R,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 91147412
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
CID 14189186
S-ethyl (3R,5R,7R,9S,11S,13S,15S)-16-[tert-butyl(diphenyl)silyl]oxy-3,5,7,9,11,13,15-heptamethylhexadecanethioate
CID 16757215
S-ethyl (E,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxydec-2-enethioate
CID 24828227
S-ethyl 2-[(2S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]ethanethioate
CID 134981807
methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
CID 101165244
Methyl 30-[tert-butyl(diphenyl)silyl]oxytriacontanoate
CID 14827191
4-(S)-Acetylthio-5-t-butyldiphenylsilyloxypentanoic acid, methyl ester
CID 15126096
methyl (Z)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate
CID 15287972
methyl (E)-18-[tert-butyl(diphenyl)silyl]oxyoctadec-9-enoate
CID 20627438

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate?
The IUPAC name of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate (CID 156806445) is methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate.
What is the SMILES notation for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate?
The canonical SMILES for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate is CCCCCCCCC(CCSCCCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate?
The InChIKey is UDVDBSMXDJGPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3SSi/c1-6-7-8-9-10-13-20-29(26-28-37-27-19-18-25-32(34)35-5)36-38(33(2,3)4,30-21-14-11-15-22-30)31-23-16-12-17-24-31/h11-12,14-17,21-24,29H,6-10,13,18-20,25-28H2,1-5H3.
What are the key properties of methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate?
methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate has a molecular weight of 556.93 g/mol, XLogP of 8.15, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[tert-butyl(diphenyl)silyl]oxyundecylsulfanyl]pentanoate is sourced from PubChem (CID 156806445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).