methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate

C25H52O4Si2 — CID 71440337

IUPACmethyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-9-10-17-20-23(28-30(3,4)5)24(29-31(6,7)8)21-18-15-13-11-12-14-16-19-22-25(26)27-2/h15,18,23-24H,9-14,16-17,19-22H2,1-8H3
InChIKeyIYECOLONAGMZMJ-UHFFFAOYSA-N
MW472.86 g/mol
LogP7.86
Rot. Bonds19

About methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate

methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate (PubChem CID 71440337) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate.

Molecular Properties

Compound Namemethyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate
PubChem CID71440337
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Namemethyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-9-10-17-20-23(28-30(3,4)5)24(29-31(6,7)8)21-18-15-13-11-12-14-16-19-22-25(26)27-2/h15,18,23-24H,9-14,16-17,19-22H2,1-8H3
InChIKeyIYECOLONAGMZMJ-UHFFFAOYSA-N
XLogP7.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 57.86
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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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 12,13-bis(trimethylsilyloxy)octadec-9-enoate?
The IUPAC name of methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate (CID 71440337) is methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate.
What is the SMILES notation for methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate?
The canonical SMILES for methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate is CCCCCC(O[Si](C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate?
The InChIKey is IYECOLONAGMZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-9-10-17-20-23(28-30(3,4)5)24(29-31(6,7)8)21-18-15-13-11-12-14-16-19-22-25(26)27-2/h15,18,23-24H,9-14,16-17,19-22H2,1-8H3.
What are the key properties of methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate?
methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate has a molecular weight of 472.86 g/mol, XLogP of 7.86, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12,13-bis(trimethylsilyloxy)octadec-9-enoate is sourced from PubChem (CID 71440337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).