methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate

C28H60O5Si3 — CID 91749551

IUPACmethyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate
SMILESCCCCCC(/C=C\C(O[Si](C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-12-13-17-20-25(31-34(3,4)5)23-24-27(33-36(9,10)11)26(32-35(6,7)8)21-18-15-14-16-19-22-28(29)30-2/h23-27H,12-22H2,1-11H3/b24-23-
InChIKeyKSPFBLAYGBDSKW-VHXPQNKSSA-N
MW561.04 g/mol
LogP8.69
Rot. Bonds21

About methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate

methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate (PubChem CID 91749551) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate.

Molecular Properties

Compound Namemethyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate
PubChem CID91749551
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Namemethyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate
SMILESCCCCCC(/C=C\C(O[Si](C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-12-13-17-20-25(31-34(3,4)5)23-24-27(33-36(9,10)11)26(32-35(6,7)8)21-18-15-14-16-19-22-28(29)30-2/h23-27H,12-22H2,1-11H3/b24-23-
InChIKeyKSPFBLAYGBDSKW-VHXPQNKSSA-N
XLogP8.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
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

1-Monooleoylglycerol trimethylsilyl ether
CID 5366386
9-Octadecenoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 5366530
(z,z,z)9,12,15-Octadecatrienoic acid 2,3-bis[(trimethylsilyl)oxy]propyl ester
CID 21160049
Methyl 9,12,13-tris-(trimethylsilyloxy)-10-octadecenoate
CID 85854561
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate
CID 5282873
methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate
CID 5282874
Methyl 9-hydroperoxy-10,13-epdioxy-11,15-octadecadienoate
CID 5282890
Methyl 12,15-epdioxy-16-hydroperoxy-9,13-octadecadienoate
CID 5282891
9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-
CID 5362857
9,12,15-Octadecatrienoic acid, 2,3-bis[(trimethylsilyl)oxy]propyl ester, (Z,Z,Z)-
CID 5366384

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate?
The IUPAC name of methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate (CID 91749551) is methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate.
What is the SMILES notation for methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate?
The canonical SMILES for methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate is CCCCCC(/C=C\C(O[Si](C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate?
The InChIKey is KSPFBLAYGBDSKW-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-12-13-17-20-25(31-34(3,4)5)23-24-27(33-36(9,10)11)26(32-35(6,7)8)21-18-15-14-16-19-22-28(29)30-2/h23-27H,12-22H2,1-11H3/b24-23-.
What are the key properties of methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate?
methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate has a molecular weight of 561.04 g/mol, XLogP of 8.69, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-9,10,13-tris(trimethylsilyloxy)octadec-11-enoate is sourced from PubChem (CID 91749551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).