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

C24H44O4Si — CID 11774600

IUPAC(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-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/C24H44O4Si/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/h8-9,12,15,22H,7,10-11,13-14,16-20H2,1-6H3,(H,26,27)/b9-8-,15-12-
InChIKeySBDGRFCZRGINLJ-FVCILMKBSA-N
MW424.70 g/mol
LogP7.06
Rot. Bonds16

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

(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid (PubChem CID 11774600) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid.

Molecular Properties

Compound Name(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
PubChem CID11774600
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-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/C24H44O4Si/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/h8-9,12,15,22H,7,10-11,13-14,16-20H2,1-6H3,(H,26,27)/b9-8-,15-12-
InChIKeySBDGRFCZRGINLJ-FVCILMKBSA-N
XLogP7.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 57.06
H-Bond Donors ≤ 51
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-oxooctadeca-12,15-dienoic acid?
The IUPAC name of (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid (CID 11774600) is (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid.
What is the SMILES notation for (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid?
The canonical SMILES for (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-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-oxooctadeca-12,15-dienoic acid?
The InChIKey is SBDGRFCZRGINLJ-FVCILMKBSA-N. The full InChI is InChI=1S/C24H44O4Si/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/h8-9,12,15,22H,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-oxooctadeca-12,15-dienoic acid?
(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid has a molecular weight of 424.70 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 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-oxooctadeca-12,15-dienoic acid is sourced from PubChem (CID 11774600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).