2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid

C47H94O5Si — CID 89159141

IUPAC2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H94O5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(44(48)49)43(52-53(8,9)47(5,6)7)40-37-34-31-29-32-35-38-41-51-45(50)46(2,3)4/h42-43H,10-41H2,1-9H3,(H,48,49)/t42?,43-/m1/s1
InChIKeyXIXQIMVTZZMUER-XFCPCMSTSA-N
MW767.35 g/mol
LogP15.78
Rot. Bonds37

About 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid

2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid (PubChem CID 89159141) has the molecular formula C47H94O5Si and a molecular weight of 767.35 g/mol. Its IUPAC name is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid.

Molecular Properties

Compound Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid
PubChem CID89159141
Molecular FormulaC47H94O5Si
Molecular Weight767.35 g/mol
Exact Mass766.69
IUPAC Name2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H94O5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(44(48)49)43(52-53(8,9)47(5,6)7)40-37-34-31-29-32-35-38-41-51-45(50)46(2,3)4/h42-43H,10-41H2,1-9H3,(H,48,49)/t42?,43-/m1/s1
InChIKeyXIXQIMVTZZMUER-XFCPCMSTSA-N
XLogP15.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.35
LogP ≤ 515.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The IUPAC name of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid (CID 89159141) is 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid.
What is the SMILES notation for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The canonical SMILES for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
The InChIKey is XIXQIMVTZZMUER-XFCPCMSTSA-N. The full InChI is InChI=1S/C47H94O5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-33-36-39-42(44(48)49)43(52-53(8,9)47(5,6)7)40-37-34-31-29-32-35-38-41-51-45(50)46(2,3)4/h42-43H,10-41H2,1-9H3,(H,48,49)/t42?,43-/m1/s1.
What are the key properties of 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid?
2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid has a molecular weight of 767.35 g/mol, XLogP of 15.78, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoic acid is sourced from PubChem (CID 89159141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).