(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal

C21H44O3Si — CID 71606680

IUPAC(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal
SMILESCCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H44O3Si/c1-8-9-10-11-12-13-14-15-19(23-5)18-20(16-17-22)24-25(6,7)21(2,3)4/h17,19-20H,8-16,18H2,1-7H3/t19-,20-/m1/s1
InChIKeyCYQYCCDYCCUNNZ-WOJBJXKFSA-N
MW372.67 g/mol
LogP6.51
Rot. Bonds15

About (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal

(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal (PubChem CID 71606680) has the molecular formula C21H44O3Si and a molecular weight of 372.67 g/mol. Its IUPAC name is (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal.

Molecular Properties

Compound Name(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal
PubChem CID71606680
Molecular FormulaC21H44O3Si
Molecular Weight372.67 g/mol
Exact Mass372.31
IUPAC Name(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal
SMILESCCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H44O3Si/c1-8-9-10-11-12-13-14-15-19(23-5)18-20(16-17-22)24-25(6,7)21(2,3)4/h17,19-20H,8-16,18H2,1-7H3/t19-,20-/m1/s1
InChIKeyCYQYCCDYCCUNNZ-WOJBJXKFSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal
CID 11345944
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxydodecanoate
CID 46895477
3-Hydroxy-arachidic, methyl ester, 3-tBDMS ether
CID 526802
(3R)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 10803167
(3R,5R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyoctanal
CID 11988980
(3S)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 15308747
6-[Tert-butyl(dimethyl)silyl]oxy-10-oxoundecanal
CID 25111742
(3S,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]octanal
CID 25257955
(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]octadecanal
CID 46180568
(2R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hexyloxan-4-one
CID 101354245

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal?
The IUPAC name of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal (CID 71606680) is (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal.
What is the SMILES notation for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal?
The canonical SMILES for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal is CCCCCCCCC[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal?
The InChIKey is CYQYCCDYCCUNNZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H44O3Si/c1-8-9-10-11-12-13-14-15-19(23-5)18-20(16-17-22)24-25(6,7)21(2,3)4/h17,19-20H,8-16,18H2,1-7H3/t19-,20-/m1/s1.
What are the key properties of (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal?
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal has a molecular weight of 372.67 g/mol, XLogP of 6.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxytetradecanal is sourced from PubChem (CID 71606680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).