(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal

C24H50O3Si2 — CID 11123115

IUPAC(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O3Si2/c1-13-14-15-16-21(26-29(11,12)23(3,4)5)18-17-20(2)22(24(6,7)19-25)27-28(8,9)10/h17,19,21-22H,13-16,18H2,1-12H3/b20-17+/t21-,22-/m1/s1
InChIKeyQNDTWSZAHMRWFH-REJJAFBISA-N
MW442.83 g/mol
LogP7.74
Rot. Bonds13

About (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal

(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal (PubChem CID 11123115) has the molecular formula C24H50O3Si2 and a molecular weight of 442.83 g/mol. Its IUPAC name is (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal.

Molecular Properties

Compound Name(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal
PubChem CID11123115
Molecular FormulaC24H50O3Si2
Molecular Weight442.83 g/mol
Exact Mass442.33
IUPAC Name(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O3Si2/c1-13-14-15-16-21(26-29(11,12)23(3,4)5)18-17-20(2)22(24(6,7)19-25)27-28(8,9)10/h17,19,21-22H,13-16,18H2,1-12H3/b20-17+/t21-,22-/m1/s1
InChIKeyQNDTWSZAHMRWFH-REJJAFBISA-N
XLogP7.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 57.74
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal?
The IUPAC name of (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal (CID 11123115) is (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal.
What is the SMILES notation for (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal?
The canonical SMILES for (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal is CCCCC[C@H](C/C=C(\C)[C@@H](O[Si](C)(C)C)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal?
The InChIKey is QNDTWSZAHMRWFH-REJJAFBISA-N. The full InChI is InChI=1S/C24H50O3Si2/c1-13-14-15-16-21(26-29(11,12)23(3,4)5)18-17-20(2)22(24(6,7)19-25)27-28(8,9)10/h17,19,21-22H,13-16,18H2,1-12H3/b20-17+/t21-,22-/m1/s1.
What are the key properties of (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal?
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal has a molecular weight of 442.83 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enal is sourced from PubChem (CID 11123115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).