9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid

C24H46O4Si — CID 85429323

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
SMILESCCC=CCC=CCC(O)C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O4Si/c1-7-8-9-10-12-15-18-21(25)22(28-29(5,6)24(2,3)4)19-16-13-11-14-17-20-23(26)27/h8-9,12,15,21-22,25H,7,10-11,13-14,16-20H2,1-6H3,(H,26,27)
InChIKeyHMXFGVVQSVVJHD-UHFFFAOYSA-N
MW426.71 g/mol
LogP6.86
Rot. Bonds16

About 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid

9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid (PubChem CID 85429323) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
PubChem CID85429323
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
SMILESCCC=CCC=CCC(O)C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O4Si/c1-7-8-9-10-12-15-18-21(25)22(28-29(5,6)24(2,3)4)19-16-13-11-14-17-20-23(26)27/h8-9,12,15,21-22,25H,7,10-11,13-14,16-20H2,1-6H3,(H,26,27)
InChIKeyHMXFGVVQSVVJHD-UHFFFAOYSA-N
XLogP6.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-Trienoic Acid
CID 5283147
2-Hydroxyethyl ricinoleate
CID 5354357
9,10,13-Trihydroxy-(E)-11-octadecenoic acid
CID 5282965
9,12,13-Trihydroxy-10E-octadecenoic acid
CID 5282966
Propylene glycol ricinoleate
CID 5354172
Pinellic acid
CID 9858729
Diethylene glycol monoricinoleate
CID 5354268
9,10-DiHOME(12)
CID 5282958
9,10-DiHOME
CID 9966640
12,13-DiHOME
CID 10236635
alpha-9,10-DiHODE
CID 16061066
alpha-12,13-DiHODE
CID 16061067

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid (CID 85429323) is 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid is CCC=CCC=CCC(O)C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The InChIKey is HMXFGVVQSVVJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-7-8-9-10-12-15-18-21(25)22(28-29(5,6)24(2,3)4)19-16-13-11-14-17-20-23(26)27/h8-9,12,15,21-22,25H,7,10-11,13-14,16-20H2,1-6H3,(H,26,27).
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid has a molecular weight of 426.71 g/mol, XLogP of 6.86, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid is sourced from PubChem (CID 85429323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).