methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate

C28H60O5Si3 — CID 91750156

IUPACmethyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate
SMILESCOC(=O)CCCCCCCC(O[Si](C)(C)C)C(C/C=C\CCCCCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-30-28(29)24-20-16-13-15-19-23-27(33-36(8,9)10)26(32-35(5,6)7)22-18-14-11-12-17-21-25-31-34(2,3)4/h14,18,26-27H,11-13,15-17,19-25H2,1-10H3/b18-14-
InChIKeyWIZYORSJSLAYHG-JXAWBTAJSA-N
MW561.04 g/mol
LogP8.69
Rot. Bonds22

About methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate

methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate (PubChem CID 91750156) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate.

Molecular Properties

Compound Namemethyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate
PubChem CID91750156
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Namemethyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate
SMILESCOC(=O)CCCCCCCC(O[Si](C)(C)C)C(C/C=C\CCCCCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-30-28(29)24-20-16-13-15-19-23-27(33-36(8,9)10)26(32-35(5,6)7)22-18-14-11-12-17-21-25-31-34(2,3)4/h14,18,26-27H,11-13,15-17,19-25H2,1-10H3/b18-14-
InChIKeyWIZYORSJSLAYHG-JXAWBTAJSA-N
XLogP8.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Methyl acetyl ricinoleate
CID 5354176
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
Methyl O-acetylricinoleate
CID 5282107
2-Methoxyethyl (9Z,12R)-12-(acetyloxy)-9-octadecenoate
CID 5354167
Oleic acid, trimethylsilyl ester
CID 5366433
Butyl 12-acetyloxyoctadec-9-enoate
CID 8781
Cetyl acetyl ricinoleate
CID 91864476
Linoleic acid trimethylsilyl ester
CID 5352430
Trimethylsilyl (3Z,6Z,9Z)-3,6,9-octadecatrienoate
CID 5366426
Butyl O-acetylricinoleate
CID 92210058
Trimethylsilyl (9E)-9-octadecenoate
CID 5352431
Palmitoleic acid trimethylsilyl ester
CID 5352900

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate?
The IUPAC name of methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate (CID 91750156) is methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate.
What is the SMILES notation for methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate?
The canonical SMILES for methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate is COC(=O)CCCCCCCC(O[Si](C)(C)C)C(C/C=C\CCCCCO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate?
The InChIKey is WIZYORSJSLAYHG-JXAWBTAJSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-30-28(29)24-20-16-13-15-19-23-27(33-36(8,9)10)26(32-35(5,6)7)22-18-14-11-12-17-21-25-31-34(2,3)4/h14,18,26-27H,11-13,15-17,19-25H2,1-10H3/b18-14-.
What are the key properties of methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate?
methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate has a molecular weight of 561.04 g/mol, XLogP of 8.69, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-9,10,18-tris(trimethylsilyloxy)octadec-12-enoate is sourced from PubChem (CID 91750156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).