methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate

C28H62O5Si3 — CID 71372132

IUPACmethyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
SMILESCCCCCCC(CC(O[Si](C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H62O5Si3/c1-12-13-14-18-21-25(31-34(3,4)5)24-27(33-36(9,10)11)26(32-35(6,7)8)22-19-16-15-17-20-23-28(29)30-2/h25-27H,12-24H2,1-11H3
InChIKeyKSUUHGPVNFXSTL-UHFFFAOYSA-N
MW563.06 g/mol
LogP8.91
Rot. Bonds22

About methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate

methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate (PubChem CID 71372132) has the molecular formula C28H62O5Si3 and a molecular weight of 563.06 g/mol. Its IUPAC name is methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate.

Molecular Properties

Compound Namemethyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
PubChem CID71372132
Molecular FormulaC28H62O5Si3
Molecular Weight563.06 g/mol
Exact Mass562.39
IUPAC Namemethyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
SMILESCCCCCCC(CC(O[Si](C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H62O5Si3/c1-12-13-14-18-21-25(31-34(3,4)5)24-27(33-36(9,10)11)26(32-35(6,7)8)22-19-16-15-17-20-23-28(29)30-2/h25-27H,12-24H2,1-11H3
InChIKeyKSUUHGPVNFXSTL-UHFFFAOYSA-N
XLogP8.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 58.91
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'}

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Related Compounds

methyl 9,10-bis(trimethylsilyloxy)octadecanoate
CID 553462
methyl 8-trimethylsilyloxyhexadecanoate
CID 14454572
methyl 12-trimethylsilyloxyoctadecanoate
CID 604384
methyl 4-trimethylsilyloxyhexadecanoate
CID 71410391
methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
CID 162911043
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
CID 10006194
methyl 9,10,12-tri(butanoyloxy)octadecanoate
CID 86653826
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930

Frequently Asked Questions

What is the IUPAC name of methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate?
The IUPAC name of methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate (CID 71372132) is methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate.
What is the SMILES notation for methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate?
The canonical SMILES for methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate is CCCCCCC(CC(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 9,10,12-tris(trimethylsilyloxy)octadecanoate?
The InChIKey is KSUUHGPVNFXSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H62O5Si3/c1-12-13-14-18-21-25(31-34(3,4)5)24-27(33-36(9,10)11)26(32-35(6,7)8)22-19-16-15-17-20-23-28(29)30-2/h25-27H,12-24H2,1-11H3.
What are the key properties of methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate?
methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate has a molecular weight of 563.06 g/mol, XLogP of 8.91, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate is sourced from PubChem (CID 71372132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).