methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate

C34H50O3SSi — CID 156806474

IUPACmethyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate
SMILESCCCCC/C=C\C/C=C\CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h10-11,13-20,22-25,30H,6-9,12,21,26-29H2,1-5H3/b11-10-,16-13-
InChIKeyADKQINKLZABSBX-GDJGEBBSSA-N
MW566.92 g/mol
LogP8.09
Rot. Bonds18

About methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate

methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate (PubChem CID 156806474) has the molecular formula C34H50O3SSi and a molecular weight of 566.92 g/mol. Its IUPAC name is methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate
PubChem CID156806474
Molecular FormulaC34H50O3SSi
Molecular Weight566.92 g/mol
Exact Mass566.32
IUPAC Namemethyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate
SMILESCCCCC/C=C\C/C=C\CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h10-11,13-20,22-25,30H,6-9,12,21,26-29H2,1-5H3/b11-10-,16-13-
InChIKeyADKQINKLZABSBX-GDJGEBBSSA-N
XLogP8.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 58.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate (CID 156806474) is methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate is CCCCC/C=C\C/C=C\CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate?
The InChIKey is ADKQINKLZABSBX-GDJGEBBSSA-N. The full InChI is InChI=1S/C34H50O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h10-11,13-20,22-25,30H,6-9,12,21,26-29H2,1-5H3/b11-10-,16-13-.
What are the key properties of methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate?
methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate has a molecular weight of 566.92 g/mol, XLogP of 8.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z,8Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8-dienyl]sulfanylpropanoate is sourced from PubChem (CID 156806474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).