methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate

C28H62O5Si3 — CID 553634

IUPACmethyl 9,10,18-tris(trimethylsilyloxy)octadecanoate
SMILESCOC(=O)CCCCCCCC(O[Si](C)(C)C)C(CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H62O5Si3/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/h26-27H,11-25H2,1-10H3
InChIKeyAXYGYRFFYLDNRN-UHFFFAOYSA-N
MW563.06 g/mol
LogP8.91
Rot. Bonds23

About methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate

methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate (PubChem CID 553634) has the molecular formula C28H62O5Si3 and a molecular weight of 563.06 g/mol. Its IUPAC name is methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate.

Molecular Properties

Compound Namemethyl 9,10,18-tris(trimethylsilyloxy)octadecanoate
PubChem CID553634
Molecular FormulaC28H62O5Si3
Molecular Weight563.06 g/mol
Exact Mass562.39
IUPAC Namemethyl 9,10,18-tris(trimethylsilyloxy)octadecanoate
SMILESCOC(=O)CCCCCCCC(O[Si](C)(C)C)C(CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H62O5Si3/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/h26-27H,11-25H2,1-10H3
InChIKeyAXYGYRFFYLDNRN-UHFFFAOYSA-N
XLogP8.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
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

Hexadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester
CID 524469
Bis(trimethylsilyl) sebacate
CID 519558
Methyl 16-[(trimethylsilyl)oxy]hexadecanoate
CID 554929
Bis(trimethylsilyl) azelaate
CID 519492
methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
CID 162911043
CID 121233888
CID 121233888
Octadecanoic acid, 2-[(trimethylsilyl)oxy]-, methyl ester
CID 524479
Bis(trimethylsilyl) undecanedioate
CID 552527
Trimethylsilyl methyl laurate
CID 91723168
Dodecanedioic acid, bis(trimethylsilyl) ester
CID 519943
1,14-Tetradecandioic acid, bis(trimethylsilyl) ester
CID 523706
2,3-Bis[(trimethylsilyl)oxy]propyl icosanoate
CID 537899

Frequently Asked Questions

What is the IUPAC name of methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate?
The IUPAC name of methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate (CID 553634) is methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate.
What is the SMILES notation for methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate?
The canonical SMILES for methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate is COC(=O)CCCCCCCC(O[Si](C)(C)C)C(CCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate?
The InChIKey is AXYGYRFFYLDNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H62O5Si3/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/h26-27H,11-25H2,1-10H3.
What are the key properties of methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate?
methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate has a molecular weight of 563.06 g/mol, XLogP of 8.91, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10,18-tris(trimethylsilyloxy)octadecanoate is sourced from PubChem (CID 553634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).