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

C24H44O4Si — CID 73096257

IUPAC9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
SMILESCCC=CCC=CCC(=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)
InChIKeySBDGRFCZRGINLJ-UHFFFAOYSA-N
MW424.70 g/mol
LogP7.06
Rot. Bonds16

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

9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid (PubChem CID 73096257) has the molecular formula C24H44O4Si and a molecular weight of 424.70 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
PubChem CID73096257
Molecular FormulaC24H44O4Si
Molecular Weight424.70 g/mol
Exact Mass424.30
IUPAC Name9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
SMILESCCC=CCC=CCC(=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)
InChIKeySBDGRFCZRGINLJ-UHFFFAOYSA-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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Related Compounds

(12Z,15Z)-9-Hydroxy-10-oxooctadeca-12,15-dienoic acid
CID 11243846
9-hydroxy-10-oxo-12Z-octadecenoic acid
CID 16061048
12-oxo,13-hydroxy-9Z-octadecenoic acid
CID 16061052
9-Hydroxy-10-oxo-12-octadecenoate
CID 25244575
9-Hydroxy-10-oxo-12-octadecenoic acid
CID 5282967
(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid
CID 59931981
(13s,9e,11e)-13-t-Butyldimethylsilyloxy-9,11-tetradecadienoic acid
CID 129706221
9-Hydroxy-10-oxooctadec-12-enoic acid
CID 25201447
13-Hydroxy-12-oxooctadec-9-enoic acid
CID 56610718
9-Hydroxy-10-oxo-cis-12,15-octadeca-dienoic acid
CID 129725779
13-Hydroxy-12-oxo-cis-9,15-octadecadienoic acid
CID 129726139
12-Oxo-13-hydroxy-9-octadecenoic acid
CID 5283010

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid?
The IUPAC name of 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid (CID 73096257) is 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid.
What is the SMILES notation for 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid?
The canonical SMILES for 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-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-oxooctadeca-12,15-dienoic acid?
The InChIKey is SBDGRFCZRGINLJ-UHFFFAOYSA-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).
What are the key properties of 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid?
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 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid is sourced from PubChem (CID 73096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).