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

C24H46O4Si — CID 11189522

IUPAC(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
SMILESCC/C=C\C/C=C\CC(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)/b9-8-,15-12-
InChIKeyHMXFGVVQSVVJHD-FVCILMKBSA-N
MW426.71 g/mol
LogP6.86
Rot. Bonds16

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

(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid (PubChem CID 11189522) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid.

Molecular Properties

Compound Name(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
PubChem CID11189522
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid
SMILESCC/C=C\C/C=C\CC(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)/b9-8-,15-12-
InChIKeyHMXFGVVQSVVJHD-FVCILMKBSA-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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Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The IUPAC name of (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid (CID 11189522) is (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid.
What is the SMILES notation for (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The canonical SMILES for (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid is CC/C=C\C/C=C\CC(O)C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
The InChIKey is HMXFGVVQSVVJHD-FVCILMKBSA-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)/b9-8-,15-12-.
What are the key properties of (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid?
(12Z,15Z)-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 (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoic acid is sourced from PubChem (CID 11189522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).