(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal

C21H42O4Si — CID 10992687

IUPAC(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal
SMILESCCOC(C)OC/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C21H42O4Si/c1-11-23-19(5)24-13-12-16(2)14-17(3)20(18(4)15-22)25-26(9,10)21(6,7)8/h12,15,17-20H,11,13-14H2,1-10H3/b16-12+/t17-,18+,19?,20-/m0/s1
InChIKeyPITOCRDYEBFICA-HSKJBLTFSA-N
MW386.65 g/mol
LogP5.58
Rot. Bonds12

About (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal

(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal (PubChem CID 10992687) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal.

Molecular Properties

Compound Name(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal
PubChem CID10992687
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal
SMILESCCOC(C)OC/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C21H42O4Si/c1-11-23-19(5)24-13-12-16(2)14-17(3)20(18(4)15-22)25-26(9,10)21(6,7)8/h12,15,17-20H,11,13-14H2,1-10H3/b16-12+/t17-,18+,19?,20-/m0/s1
InChIKeyPITOCRDYEBFICA-HSKJBLTFSA-N
XLogP5.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.58
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal?
The IUPAC name of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal (CID 10992687) is (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal.
What is the SMILES notation for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal?
The canonical SMILES for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal is CCOC(C)OC/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal?
The InChIKey is PITOCRDYEBFICA-HSKJBLTFSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-11-23-19(5)24-13-12-16(2)14-17(3)20(18(4)15-22)25-26(9,10)21(6,7)8/h12,15,17-20H,11,13-14H2,1-10H3/b16-12+/t17-,18+,19?,20-/m0/s1.
What are the key properties of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal?
(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal has a molecular weight of 386.65 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal is sourced from PubChem (CID 10992687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).