(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal

C21H40O2Si2 — CID 101333011

IUPAC(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal
SMILESC/C(C=O)=C\C(C)=C\[C@@H](C)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O2Si2/c1-17(14-18(2)16-22)15-19(3)20(12-13-24(7,8)9)23-25(10,11)21(4,5)6/h12-16,19-20H,1-11H3/b13-12+,17-15+,18-14+/t19-,20-/m1/s1
InChIKeyANUVYRBVMLMKHZ-YOCIDMMVSA-N
MW380.72 g/mol
LogP6.54
Rot. Bonds8

About (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal

(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal (PubChem CID 101333011) has the molecular formula C21H40O2Si2 and a molecular weight of 380.72 g/mol. Its IUPAC name is (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal.

Molecular Properties

Compound Name(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal
PubChem CID101333011
Molecular FormulaC21H40O2Si2
Molecular Weight380.72 g/mol
Exact Mass380.26
IUPAC Name(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal
SMILESC/C(C=O)=C\C(C)=C\[C@@H](C)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O2Si2/c1-17(14-18(2)16-22)15-19(3)20(12-13-24(7,8)9)23-25(10,11)21(4,5)6/h12-16,19-20H,1-11H3/b13-12+,17-15+,18-14+/t19-,20-/m1/s1
InChIKeyANUVYRBVMLMKHZ-YOCIDMMVSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal?
The IUPAC name of (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal (CID 101333011) is (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal.
What is the SMILES notation for (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal?
The canonical SMILES for (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal is C/C(C=O)=C\C(C)=C\[C@@H](C)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal?
The InChIKey is ANUVYRBVMLMKHZ-YOCIDMMVSA-N. The full InChI is InChI=1S/C21H40O2Si2/c1-17(14-18(2)16-22)15-19(3)20(12-13-24(7,8)9)23-25(10,11)21(4,5)6/h12-16,19-20H,1-11H3/b13-12+,17-15+,18-14+/t19-,20-/m1/s1.
What are the key properties of (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal?
(2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal has a molecular weight of 380.72 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-9-trimethylsilylnona-2,4,8-trienal is sourced from PubChem (CID 101333011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).