methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate

C21H38O3Si — CID 173486793

IUPACmethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate
SMILESC/C=C\C(C)=C\[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-11-12-16(2)15-18(4)19(14-13-17(3)20(22)23-8)24-25(9,10)21(5,6)7/h11-13,15,18-19H,14H2,1-10H3/b12-11-,16-15+,17-13-/t18-,19-/m0/s1
InChIKeyCOQQLZNRMDFODT-PWXJXTJRSA-N
MW366.62 g/mol
LogP6.04
Rot. Bonds8

About methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate

methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate (PubChem CID 173486793) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate.

Molecular Properties

Compound Namemethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate
PubChem CID173486793
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namemethyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate
SMILESC/C=C\C(C)=C\[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-11-12-16(2)15-18(4)19(14-13-17(3)20(22)23-8)24-25(9,10)21(5,6)7/h11-13,15,18-19H,14H2,1-10H3/b12-11-,16-15+,17-13-/t18-,19-/m0/s1
InChIKeyCOQQLZNRMDFODT-PWXJXTJRSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate?
The IUPAC name of methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate (CID 173486793) is methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate.
What is the SMILES notation for methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate?
The canonical SMILES for methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate is C/C=C\C(C)=C\[C@H](C)[C@H](C/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate?
The InChIKey is COQQLZNRMDFODT-PWXJXTJRSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-11-12-16(2)15-18(4)19(14-13-17(3)20(22)23-8)24-25(9,10)21(5,6)7/h11-13,15,18-19H,14H2,1-10H3/b12-11-,16-15+,17-13-/t18-,19-/m0/s1.
What are the key properties of methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate?
methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate has a molecular weight of 366.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S,6S,7E,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethylundeca-2,7,9-trienoate is sourced from PubChem (CID 173486793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).