diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate

C22H38O5Si — CID 10364266

IUPACdiethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate
SMILESCCOC(=O)/C=C/C(C)=C/[C@H](C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O5Si/c1-10-25-20(23)14-12-17(3)16-18(4)19(13-15-21(24)26-11-2)27-28(8,9)22(5,6)7/h12-16,18-19H,10-11H2,1-9H3/b14-12+,15-13+,17-16+/t18-,19-/m0/s1
InChIKeyAQRGEYGMCINYMW-XRQBOUKZSA-N
MW410.63 g/mol
LogP5.20
Rot. Bonds10

About diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate

diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate (PubChem CID 10364266) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate.

Molecular Properties

Compound Namediethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate
PubChem CID10364266
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Namediethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate
SMILESCCOC(=O)/C=C/C(C)=C/[C@H](C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O5Si/c1-10-25-20(23)14-12-17(3)16-18(4)19(13-15-21(24)26-11-2)27-28(8,9)22(5,6)7/h12-16,18-19H,10-11H2,1-9H3/b14-12+,15-13+,17-16+/t18-,19-/m0/s1
InChIKeyAQRGEYGMCINYMW-XRQBOUKZSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
[(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
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
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
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate?
The IUPAC name of diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate (CID 10364266) is diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate.
What is the SMILES notation for diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate?
The canonical SMILES for diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate is CCOC(=O)/C=C/C(C)=C/[C@H](C)[C@H](/C=C/C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate?
The InChIKey is AQRGEYGMCINYMW-XRQBOUKZSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-10-25-20(23)14-12-17(3)16-18(4)19(13-15-21(24)26-11-2)27-28(8,9)22(5,6)7/h12-16,18-19H,10-11H2,1-9H3/b14-12+,15-13+,17-16+/t18-,19-/m0/s1.
What are the key properties of diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate?
diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate has a molecular weight of 410.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate is sourced from PubChem (CID 10364266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).