(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal

C15H26O3Si — CID 53494078

IUPAC(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal
SMILESC=CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O
InChIInChI=1S/C15H26O3Si/c1-7-8-11-14(13(17)10-9-12-16)18-19(5,6)15(2,3)4/h7,9-10,12,14H,1,8,11H2,2-6H3/b10-9+/t14-/m0/s1
InChIKeyBGUJIGVOFAGYLE-HBWSCVEGSA-N
MW282.46 g/mol
LogP3.67
Rot. Bonds8

About (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal

(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal (PubChem CID 53494078) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal.

Molecular Properties

Compound Name(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal
PubChem CID53494078
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal
SMILESC=CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O
InChIInChI=1S/C15H26O3Si/c1-7-8-11-14(13(17)10-9-12-16)18-19(5,6)15(2,3)4/h7,9-10,12,14H,1,8,11H2,2-6H3/b10-9+/t14-/m0/s1
InChIKeyBGUJIGVOFAGYLE-HBWSCVEGSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal?
The IUPAC name of (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal (CID 53494078) is (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal.
What is the SMILES notation for (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal?
The canonical SMILES for (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal is C=CCC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O.
What is the InChIKey of (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal?
The InChIKey is BGUJIGVOFAGYLE-HBWSCVEGSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-7-8-11-14(13(17)10-9-12-16)18-19(5,6)15(2,3)4/h7,9-10,12,14H,1,8,11H2,2-6H3/b10-9+/t14-/m0/s1.
What are the key properties of (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal?
(2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal has a molecular weight of 282.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxonona-2,8-dienal is sourced from PubChem (CID 53494078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).