methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate

C28H60O5Si3 — CID 91749550

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

About methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate

methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate (PubChem CID 91749550) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate.

Molecular Properties

Compound Namemethyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate
PubChem CID91749550
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Namemethyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate
SMILESCCCCCC(O[Si](C)(C)C)C(/C=C\C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-12-13-17-21-26(32-35(6,7)8)27(33-36(9,10)11)24-23-25(31-34(3,4)5)20-18-15-14-16-19-22-28(29)30-2/h23-27H,12-22H2,1-11H3/b24-23-
InChIKeyCXCODGVCNLKQLF-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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate?
The IUPAC name of methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate (CID 91749550) is methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate.
What is the SMILES notation for methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate?
The canonical SMILES for methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate is CCCCCC(O[Si](C)(C)C)C(/C=C\C(CCCCCCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate?
The InChIKey is CXCODGVCNLKQLF-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-12-13-17-21-26(32-35(6,7)8)27(33-36(9,10)11)24-23-25(31-34(3,4)5)20-18-15-14-16-19-22-28(29)30-2/h23-27H,12-22H2,1-11H3/b24-23-.
What are the key properties of methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate?
methyl (Z)-9,12,13-tris(trimethylsilyloxy)octadec-10-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)-9,12,13-tris(trimethylsilyloxy)octadec-10-enoate is sourced from PubChem (CID 91749550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).