diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate

C22H40O5Si — CID 11292847

IUPACdiethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate
SMILESC=C(CC(=O)OCC)/C(=C/CCCCO[Si](C)(C)C(C)(C)C)CC(=O)OCC
InChIInChI=1S/C22H40O5Si/c1-9-25-20(23)16-18(3)19(17-21(24)26-10-2)14-12-11-13-15-27-28(7,8)22(4,5)6/h14H,3,9-13,15-17H2,1-2,4-8H3/b19-14+
InChIKeyPFYVLIDSNRBWSZ-XMHGGMMESA-N
MW412.64 g/mol
LogP5.57
Rot. Bonds13

About diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate

diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate (PubChem CID 11292847) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate.

Molecular Properties

Compound Namediethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate
PubChem CID11292847
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Namediethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate
SMILESC=C(CC(=O)OCC)/C(=C/CCCCO[Si](C)(C)C(C)(C)C)CC(=O)OCC
InChIInChI=1S/C22H40O5Si/c1-9-25-20(23)16-18(3)19(17-21(24)26-10-2)14-12-11-13-15-27-28(7,8)22(4,5)6/h14H,3,9-13,15-17H2,1-2,4-8H3/b19-14+
InChIKeyPFYVLIDSNRBWSZ-XMHGGMMESA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-9-[tert-butyl(dimethyl)silyl]oxy-7-methylidenenon-5-enyl] acetate
CID 102216395
[tert-butyl(dimethyl)silyl] (4E)-7-(2-ethoxyethoxy)-4-(2-trimethylsilylethylidene)heptanoate
CID 134947614
ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-methylidenecyclobutane-1-carboxylate
CID 134982348
ethyl (2Z,3Z)-2-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-ethylidenecyclopentane-1-carboxylate
CID 135067160
[(4Z,6Z)-4,7-difluorododeca-4,6-dienyl] 5-triethoxysilylpentanoate
CID 161509879
methyl (5Z,8Z,11Z,14Z)-20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate
CID 10026699
Methyl 20-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14-tetraenoate
CID 85096383
(E)-ethyl 7-((tert-butyldimethylsilyl)oxy)-4-methylnon-4-enoate
CID 131744080
ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 140693491
Ethyl 4-(2-triethylsilyloxyethenyl)hex-4-enoate
CID 173004820
Ethyl 7-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-4-enoate
CID 173603628
methyl (2Z,3Z)-2-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-ethylidenecyclopentane-1-carboxylate
CID 11141902

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate?
The IUPAC name of diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate (CID 11292847) is diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate.
What is the SMILES notation for diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate?
The canonical SMILES for diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate is C=C(CC(=O)OCC)/C(=C/CCCCO[Si](C)(C)C(C)(C)C)CC(=O)OCC.
What is the InChIKey of diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate?
The InChIKey is PFYVLIDSNRBWSZ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H40O5Si/c1-9-25-20(23)16-18(3)19(17-21(24)26-10-2)14-12-11-13-15-27-28(7,8)22(4,5)6/h14H,3,9-13,15-17H2,1-2,4-8H3/b19-14+.
What are the key properties of diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate?
diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate has a molecular weight of 412.64 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-[5-[tert-butyl(dimethyl)silyl]oxypentylidene]-4-methylidenehexanedioate is sourced from PubChem (CID 11292847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).