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

C25H44O4Si — CID 11774944

IUPACmethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate
SMILESCCC#CCC#CCC(O)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/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/h22-23,26H,8,11-12,14-15,17-21H2,1-7H3
InChIKeyWJTZAFAIQUKEKM-UHFFFAOYSA-N
MW436.71 g/mol
LogP5.84
Rot. Bonds12

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

methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate (PubChem CID 11774944) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate.

Molecular Properties

Compound Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate
PubChem CID11774944
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Namemethyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate
SMILESCCC#CCC#CCC(O)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/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/h22-23,26H,8,11-12,14-15,17-21H2,1-7H3
InChIKeyWJTZAFAIQUKEKM-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.84
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate?
The IUPAC name of methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate (CID 11774944) is methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate.
What is the SMILES notation for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate?
The canonical SMILES for methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate 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-diynoate?
The InChIKey is WJTZAFAIQUKEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4Si/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/h22-23,26H,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-diynoate?
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-diynoate has a molecular weight of 436.71 g/mol, XLogP of 5.84, 12 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-diynoate is sourced from PubChem (CID 11774944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).