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

C23H44O5Si2 — CID 102135003

IUPAC(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid
SMILESC=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si2/c1-12-13-14-18(27-29(8,9)22(2,3)4)17-20(19(24)15-16-21(25)26)28-30(10,11)23(5,6)7/h12,15-16,18,20H,1,13-14,17H2,2-11H3,(H,25,26)/b16-15+/t18-,20+/m1/s1
InChIKeyNTSMJEWENZCEEK-JAFFASMWSA-N
MW456.77 g/mol
LogP6.33
Rot. Bonds12

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

(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid (PubChem CID 102135003) has the molecular formula C23H44O5Si2 and a molecular weight of 456.77 g/mol. Its IUPAC name is (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid.

Molecular Properties

Compound Name(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid
PubChem CID102135003
Molecular FormulaC23H44O5Si2
Molecular Weight456.77 g/mol
Exact Mass456.27
IUPAC Name(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid
SMILESC=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si2/c1-12-13-14-18(27-29(8,9)22(2,3)4)17-20(19(24)15-16-21(25)26)28-30(10,11)23(5,6)7/h12,15-16,18,20H,1,13-14,17H2,2-11H3,(H,25,26)/b16-15+/t18-,20+/m1/s1
InChIKeyNTSMJEWENZCEEK-JAFFASMWSA-N
XLogP6.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-dienoic acid?
The IUPAC name of (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid (CID 102135003) is (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid.
What is the SMILES notation for (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid?
The canonical SMILES for (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid is C=CCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)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-dienoic acid?
The InChIKey is NTSMJEWENZCEEK-JAFFASMWSA-N. The full InChI is InChI=1S/C23H44O5Si2/c1-12-13-14-18(27-29(8,9)22(2,3)4)17-20(19(24)15-16-21(25)26)28-30(10,11)23(5,6)7/h12,15-16,18,20H,1,13-14,17H2,2-11H3,(H,25,26)/b16-15+/t18-,20+/m1/s1.
What are the key properties of (2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid?
(2E,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-oxoundeca-2,10-dienoic acid has a molecular weight of 456.77 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 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-dienoic acid is sourced from PubChem (CID 102135003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).