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

C25H48O4Si — CID 72967436

IUPACmethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
SMILESCCC=CCC=CCC(O)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h9-10,13,16,22-23,26H,8,11-12,14-15,17-21H2,1-7H3
InChIKeyXABALNAETSCZGV-UHFFFAOYSA-N
MW440.74 g/mol
LogP6.94
Rot. Bonds16

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

methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate (PubChem CID 72967436) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate.

Molecular Properties

Compound Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
PubChem CID72967436
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
SMILESCCC=CCC=CCC(O)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h9-10,13,16,22-23,26H,8,11-12,14-15,17-21H2,1-7H3
InChIKeyXABALNAETSCZGV-UHFFFAOYSA-N
XLogP6.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 56.94
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'}

Analyze methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Ricinoleate
CID 5354133
Glyceryl Ricinoleate
CID 6433266
(5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-Trienoic Acid
CID 5283147
2-Hydroxyethyl ricinoleate
CID 5354357
Propylene glycol ricinoleate
CID 5354172
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
alpha-15,16-DiHODE
CID 16061068

Frequently Asked Questions

What is the IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?
The IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate (CID 72967436) is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate.
What is the SMILES notation for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?
The canonical SMILES for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate is CCC=CCC=CCC(O)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?
The InChIKey is XABALNAETSCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h9-10,13,16,22-23,26H,8,11-12,14-15,17-21H2,1-7H3.
What are the key properties of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate has a molecular weight of 440.74 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate is sourced from PubChem (CID 72967436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).