methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate

C21H38O3Si — CID 14805433

IUPACmethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C/CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-18(13-10-9-11-16-20(22)23-6)14-12-15-19(2)17-24-25(7,8)21(3,4)5/h11,13,15-16H,9-10,12,14,17H2,1-8H3/b16-11+,18-13+,19-15+
InChIKeyXHLJIKJJQUIEKJ-KZCKDZMOSA-N
MW366.62 g/mol
LogP6.19
Rot. Bonds10

About methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate

methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 14805433) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate
PubChem CID14805433
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namemethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCOC(=O)/C=C/CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-18(13-10-9-11-16-20(22)23-6)14-12-15-19(2)17-24-25(7,8)21(3,4)5/h11,13,15-16H,9-10,12,14,17H2,1-8H3/b16-11+,18-13+,19-15+
InChIKeyXHLJIKJJQUIEKJ-KZCKDZMOSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate with MolForge

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Related Compounds

[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
methyl (2Z)-7-methyl-3-(trimethylsilylmethyl)octa-2,6-dienoate
CID 11010538
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 (2E,7Z)-10-trimethylsilylundeca-2,7-dienoate
CID 14617535
ethyl (E)-6-trimethylsilyloxyhex-2-enoate
CID 15947845
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
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
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090
Methyl (2E)-7-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-heptenoate
CID 11208037

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate (CID 14805433) is methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate is COC(=O)/C=C/CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate?
The InChIKey is XHLJIKJJQUIEKJ-KZCKDZMOSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-18(13-10-9-11-16-20(22)23-6)14-12-15-19(2)17-24-25(7,8)21(3,4)5/h11,13,15-16H,9-10,12,14,17H2,1-8H3/b16-11+,18-13+,19-15+.
What are the key properties of methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate?
methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 366.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 14805433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).