(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal

C21H44O3Si2 — CID 11773982

IUPAC(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
SMILESC/C(C=O)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-17(16-22)13-14-19(24-26(11,12)21(6,7)8)15-18(2)23-25(9,10)20(3,4)5/h13,16,18-19H,14-15H2,1-12H3/b17-13+/t18-,19+/m0/s1
InChIKeyHBMLTUGQVNJEAA-NKKURZJMSA-N
MW400.75 g/mol
LogP6.71
Rot. Bonds9

About (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal

(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal (PubChem CID 11773982) has the molecular formula C21H44O3Si2 and a molecular weight of 400.75 g/mol. Its IUPAC name is (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal.

Molecular Properties

Compound Name(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
PubChem CID11773982
Molecular FormulaC21H44O3Si2
Molecular Weight400.75 g/mol
Exact Mass400.28
IUPAC Name(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
SMILESC/C(C=O)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-17(16-22)13-14-19(24-26(11,12)21(6,7)8)15-18(2)23-25(9,10)20(3,4)5/h13,16,18-19H,14-15H2,1-12H3/b17-13+/t18-,19+/m0/s1
InChIKeyHBMLTUGQVNJEAA-NKKURZJMSA-N
XLogP6.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
LogP ≤ 56.71
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The IUPAC name of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal (CID 11773982) is (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal.
What is the SMILES notation for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The canonical SMILES for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal is C/C(C=O)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The InChIKey is HBMLTUGQVNJEAA-NKKURZJMSA-N. The full InChI is InChI=1S/C21H44O3Si2/c1-17(16-22)13-14-19(24-26(11,12)21(6,7)8)15-18(2)23-25(9,10)20(3,4)5/h13,16,18-19H,14-15H2,1-12H3/b17-13+/t18-,19+/m0/s1.
What are the key properties of (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal has a molecular weight of 400.75 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal is sourced from PubChem (CID 11773982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).