[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate

C21H44O3Si — CID 11164655

IUPAC[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate
SMILESCCCCCCCC(=O)O[C@H](C[C@@H](O)CCCCCCC)[Si](C)(C)C
InChIInChI=1S/C21H44O3Si/c1-6-8-10-12-14-16-19(22)18-21(25(3,4)5)24-20(23)17-15-13-11-9-7-2/h19,21-22H,6-18H2,1-5H3/t19-,21-/m0/s1
InChIKeyFIYHYIIGBBQMOP-FPOVZHCZSA-N
MW372.67 g/mol
LogP6.25
Rot. Bonds16

About [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate

[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate (PubChem CID 11164655) has the molecular formula C21H44O3Si and a molecular weight of 372.67 g/mol. Its IUPAC name is [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate.

Molecular Properties

Compound Name[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate
PubChem CID11164655
Molecular FormulaC21H44O3Si
Molecular Weight372.67 g/mol
Exact Mass372.31
IUPAC Name[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate
SMILESCCCCCCCC(=O)O[C@H](C[C@@H](O)CCCCCCC)[Si](C)(C)C
InChIInChI=1S/C21H44O3Si/c1-6-8-10-12-14-16-19(22)18-21(25(3,4)5)24-20(23)17-15-13-11-9-7-2/h19,21-22H,6-18H2,1-5H3/t19-,21-/m0/s1
InChIKeyFIYHYIIGBBQMOP-FPOVZHCZSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 56.25
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'}

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Related Compounds

Methyl 12-hydroxystearate
CID 8840
3-Hydroxypropyl stearate
CID 168316
Isopropyl Hydroxystearate
CID 12715638
Octadecanoic acid, 12-hydroxy-, octadecyl ester
CID 169819
9-Hydroxytridecyl docosanoate
CID 129824367
3-((3-Hydroxydecanoyl)oxy)decanoic acid
CID 52921681
3-Hydroxybutyl octanoate
CID 206241
Docosanoic acid, 12-hydroxyoctadecyl ester
CID 169813
Docosyl 12-hydroxyoctadecanoate
CID 3020031
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
Octyl 12-hydroxyoctadecanoate
CID 607406
3-(3'-Hydroxydecanoyloxy)hexadecenoic acid
CID 139584015

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate?
The IUPAC name of [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate (CID 11164655) is [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate.
What is the SMILES notation for [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate?
The canonical SMILES for [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate is CCCCCCCC(=O)O[C@H](C[C@@H](O)CCCCCCC)[Si](C)(C)C.
What is the InChIKey of [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate?
The InChIKey is FIYHYIIGBBQMOP-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H44O3Si/c1-6-8-10-12-14-16-19(22)18-21(25(3,4)5)24-20(23)17-15-13-11-9-7-2/h19,21-22H,6-18H2,1-5H3/t19-,21-/m0/s1.
What are the key properties of [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate?
[(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate has a molecular weight of 372.67 g/mol, XLogP of 6.25, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-hydroxy-1-trimethylsilyldecyl] octanoate is sourced from PubChem (CID 11164655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).