methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate

C34H48O3SSi — CID 156806465

IUPACmethyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate
SMILESCC/C=C\C/C=C\C/C=C\CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48O3SSi/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/h7-8,10-11,13-20,22-25,30H,6,9,12,21,26-29H2,1-5H3/b8-7-,11-10-,16-13-
InChIKeyAONLRKKOECQZCA-LLSQXVRGSA-N
MW564.91 g/mol
LogP7.87
Rot. Bonds17

About methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate

methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate (PubChem CID 156806465) has the molecular formula C34H48O3SSi and a molecular weight of 564.91 g/mol. Its IUPAC name is methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate
PubChem CID156806465
Molecular FormulaC34H48O3SSi
Molecular Weight564.91 g/mol
Exact Mass564.31
IUPAC Namemethyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate
SMILESCC/C=C\C/C=C\C/C=C\CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H48O3SSi/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/h7-8,10-11,13-20,22-25,30H,6,9,12,21,26-29H2,1-5H3/b8-7-,11-10-,16-13-
InChIKeyAONLRKKOECQZCA-LLSQXVRGSA-N
XLogP7.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 57.87
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate (CID 156806465) is methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate is CC/C=C\C/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,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate?
The InChIKey is AONLRKKOECQZCA-LLSQXVRGSA-N. The full InChI is InChI=1S/C34H48O3SSi/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/h7-8,10-11,13-20,22-25,30H,6,9,12,21,26-29H2,1-5H3/b8-7-,11-10-,16-13-.
What are the key properties of methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate?
methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate has a molecular weight of 564.91 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z,8Z,11Z)-3-[tert-butyl(diphenyl)silyl]oxytetradeca-5,8,11-trienyl]sulfanylpropanoate is sourced from PubChem (CID 156806465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).