methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate

C22H40O3Si — CID 11589008

IUPACmethyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-17(2)14-20(25-26(9,10)22(5,6)7)15-18(3)12-11-13-19(4)16-21(23)24-8/h12,14,16,20H,11,13,15H2,1-10H3/b18-12+,19-16+
InChIKeyKZNYZTYPGPLSSZ-WBLKYFKXSA-N
MW380.65 g/mol
LogP6.58
Rot. Bonds9

About methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate

methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 11589008) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID11589008
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Namemethyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3Si/c1-17(2)14-20(25-26(9,10)22(5,6)7)15-18(3)12-11-13-19(4)16-21(23)24-8/h12,14,16,20H,11,13,15H2,1-10H3/b18-12+,19-16+
InChIKeyKZNYZTYPGPLSSZ-WBLKYFKXSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2H-furan-5-one
CID 10538149
[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
methyl (2Z)-7-methyl-3-(trimethylsilylmethyl)octa-2,6-dienoate
CID 11010538
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
methyl (2Z,6E)-3-[tert-butyl(dimethyl)silyl]oxy-10-cyclopropylidene-7-methyldeca-2,6-dienoate
CID 135046761
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 (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
5-[(1,5-Dimethyl-4-hexenyl)oxy]-3-methyl-2-pentenoic acid ethyl ester
CID 573563
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 11589008) is methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate is COC(=O)/C=C(\C)CC/C=C(\C)CC(C=C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is KZNYZTYPGPLSSZ-WBLKYFKXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-17(2)14-20(25-26(9,10)22(5,6)7)15-18(3)12-11-13-19(4)16-21(23)24-8/h12,14,16,20H,11,13,15H2,1-10H3/b18-12+,19-16+.
What are the key properties of methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate?
methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 380.65 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 11589008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).