(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal

C23H44O4Si2 — CID 102135002

IUPAC(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal
SMILESC=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-12-13-15-19(26-28(8,9)22(2,3)4)18-21(20(25)16-14-17-24)27-29(10,11)23(5,6)7/h12,14,16-17,19,21H,1,13,15,18H2,2-11H3/b16-14+/t19-,21+/m1/s1
InChIKeyPAIKCDFLSWVJFZ-ODKDEZGZSA-N
MW440.77 g/mol
LogP6.45
Rot. Bonds12

About (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal

(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal (PubChem CID 102135002) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal.

Molecular Properties

Compound Name(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal
PubChem CID102135002
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Name(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal
SMILESC=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-12-13-15-19(26-28(8,9)22(2,3)4)18-21(20(25)16-14-17-24)27-29(10,11)23(5,6)7/h12,14,16-17,19,21H,1,13,15,18H2,2-11H3/b16-14+/t19-,21+/m1/s1
InChIKeyPAIKCDFLSWVJFZ-ODKDEZGZSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal?
The IUPAC name of (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal (CID 102135002) is (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal.
What is the SMILES notation for (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal?
The canonical SMILES for (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal is C=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal?
The InChIKey is PAIKCDFLSWVJFZ-ODKDEZGZSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-12-13-15-19(26-28(8,9)22(2,3)4)18-21(20(25)16-14-17-24)27-29(10,11)23(5,6)7/h12,14,16-17,19,21H,1,13,15,18H2,2-11H3/b16-14+/t19-,21+/m1/s1.
What are the key properties of (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal?
(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal has a molecular weight of 440.77 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienal is sourced from PubChem (CID 102135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).