[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C45H86O5Si — CID 86751857

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H86O5Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-40-42(50-51(6,7)45(3,4)5)41-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,42H,8-21,26-41H2,1-7H3/b24-22-,25-23-
InChIKeyICGPFACFBJCJQH-HKOLQMFGSA-N
MW735.26 g/mol
LogP14.54
Rot. Bonds36

About [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 86751857) has the molecular formula C45H86O5Si and a molecular weight of 735.26 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID86751857
Molecular FormulaC45H86O5Si
Molecular Weight735.26 g/mol
Exact Mass734.62
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H86O5Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-40-42(50-51(6,7)45(3,4)5)41-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,42H,8-21,26-41H2,1-7H3/b24-22-,25-23-
InChIKeyICGPFACFBJCJQH-HKOLQMFGSA-N
XLogP14.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.26
LogP ≤ 514.54
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 [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 86751857) is [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is ICGPFACFBJCJQH-HKOLQMFGSA-N. The full InChI is InChI=1S/C45H86O5Si/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43(46)48-40-42(50-51(6,7)45(3,4)5)41-49-44(47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,42H,8-21,26-41H2,1-7H3/b24-22-,25-23-.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 735.26 g/mol, XLogP of 14.54, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 86751857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).