[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate

C24H50O3Si — CID 91752554

IUPAC[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O3Si/c1-7-8-9-16-19-22(25)20-17-14-12-10-11-13-15-18-21-23(26)27-28(5,6)24(2,3)4/h22,25H,7-21H2,1-6H3
InChIKeyZOWLWMBNACRRHQ-UHFFFAOYSA-N
MW414.75 g/mol
LogP7.77
Rot. Bonds17

About [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate

[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate (PubChem CID 91752554) has the molecular formula C24H50O3Si and a molecular weight of 414.75 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate
PubChem CID91752554
Molecular FormulaC24H50O3Si
Molecular Weight414.75 g/mol
Exact Mass414.35
IUPAC Name[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O3Si/c1-7-8-9-16-19-22(25)20-17-14-12-10-11-13-15-18-21-23(26)27-28(5,6)24(2,3)4/h22,25H,7-21H2,1-6H3
InChIKeyZOWLWMBNACRRHQ-UHFFFAOYSA-N
XLogP7.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.75
LogP ≤ 57.77
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

12-Hydroxystearic acid
CID 7789
10-Hydroxystearic Acid
CID 9561835
9-Hydroxyoctadecanoic Acid
CID 9570127
Octadecanoic acid, 9-hydroxy-, (S)-
CID 9601093
10-Hydroxystearic acid, (10R)-
CID 12520
9(R)-Hydroxyoctadecanoic acid
CID 18812
Hexadecanoic acid, 8-hydroxy-, (S)-
CID 5312819
(+)-Jalapinolic acid
CID 5312820
17-Hydroxy stearic acid
CID 5282914
15-Hydroxy-hexadecanoic acid
CID 5312759
10-Hydroxypalmitic acid
CID 15569771
(R)-12-Hydroxyoctadecanoic acid
CID 5312335

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate (CID 91752554) is [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate?
The InChIKey is ZOWLWMBNACRRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3Si/c1-7-8-9-16-19-22(25)20-17-14-12-10-11-13-15-18-21-23(26)27-28(5,6)24(2,3)4/h22,25H,7-21H2,1-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate?
[tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate has a molecular weight of 414.75 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 12-hydroxyoctadecanoate is sourced from PubChem (CID 91752554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).