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

C27H54O4Si — CID 45102060

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(23-28)31-32(5,6)27(2,3)4/h14-15,25,28H,7-13,16-24H2,1-6H3/b15-14-
InChIKeyPXLRRZCNGJIQPC-PFONDFGASA-N
MW470.81 g/mol
LogP7.95
Rot. Bonds20

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

[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 45102060) has the molecular formula C27H54O4Si and a molecular weight of 470.81 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate
PubChem CID45102060
Molecular FormulaC27H54O4Si
Molecular Weight470.81 g/mol
Exact Mass470.38
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(23-28)31-32(5,6)27(2,3)4/h14-15,25,28H,7-13,16-24H2,1-6H3/b15-14-
InChIKeyPXLRRZCNGJIQPC-PFONDFGASA-N
XLogP7.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.95
H-Bond Donors ≤ 51
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

Glyceryl Monooleate
CID 5283468
Monolinolein
CID 6436630
2-Oleoylglycerol
CID 5319879
Glyceryl Ricinoleate
CID 6433266
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
1-Monolinolein
CID 5283469
Diolein
CID 6505653
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716
2-Monolinolenin
CID 11674746
(2s)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate
CID 12178130

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate (CID 45102060) is [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
The InChIKey is PXLRRZCNGJIQPC-PFONDFGASA-N. The full InChI is InChI=1S/C27H54O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)30-24-25(23-28)31-32(5,6)27(2,3)4/h14-15,25,28H,7-13,16-24H2,1-6H3/b15-14-.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate?
[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 470.81 g/mol, XLogP of 7.95, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 45102060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).