ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate

C22H44O4Si2 — CID 10094120

IUPACethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-13-15-18(25-27(9,10)21(3,4)5)19(16-17-20(23)24-14-2)26-28(11,12)22(6,7)8/h13,15-19H,14H2,1-12H3/b15-13+,17-16+/t18-,19-/m0/s1
InChIKeySUTXVNOBJHNRAR-BJOJTJGCSA-N
MW428.76 g/mol
LogP6.46
Rot. Bonds9

About ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate

ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate (PubChem CID 10094120) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate
PubChem CID10094120
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Nameethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-13-15-18(25-27(9,10)21(3,4)5)19(16-17-20(23)24-14-2)26-28(11,12)22(6,7)8/h13,15-19H,14H2,1-12H3/b15-13+,17-16+/t18-,19-/m0/s1
InChIKeySUTXVNOBJHNRAR-BJOJTJGCSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.46
H-Bond Donors ≤ 50
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'}

Analyze ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate with MolForge

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Related Compounds

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
CID 11681414
ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
Ethyl-(4S,6-octadienoate
CID 5468988

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate?
The IUPAC name of ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate (CID 10094120) is ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate.
What is the SMILES notation for ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate?
The canonical SMILES for ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate?
The InChIKey is SUTXVNOBJHNRAR-BJOJTJGCSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-13-15-18(25-27(9,10)21(3,4)5)19(16-17-20(23)24-14-2)26-28(11,12)22(6,7)8/h13,15-19H,14H2,1-12H3/b15-13+,17-16+/t18-,19-/m0/s1.
What are the key properties of ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate?
ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate has a molecular weight of 428.76 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienoate is sourced from PubChem (CID 10094120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).