methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate

C27H52O4Si2 — CID 91733327

IUPACmethyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30-32(3,4)5)26(31-33(6,7)8)23-21-24-27(28)29-2/h13-14,16-17,19-20,25-26H,9-12,15,18,21-24H2,1-8H3/b14-13-,17-16-,20-19-
InChIKeyJRJSTBGSBZJNCN-BYBPBHJYSA-N
MW496.88 g/mol
LogP8.19
Rot. Bonds19

About methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate

methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate (PubChem CID 91733327) has the molecular formula C27H52O4Si2 and a molecular weight of 496.88 g/mol. Its IUPAC name is methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate.

Molecular Properties

Compound Namemethyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate
PubChem CID91733327
Molecular FormulaC27H52O4Si2
Molecular Weight496.88 g/mol
Exact Mass496.34
IUPAC Namemethyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C27H52O4Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30-32(3,4)5)26(31-33(6,7)8)23-21-24-27(28)29-2/h13-14,16-17,19-20,25-26H,9-12,15,18,21-24H2,1-8H3/b14-13-,17-16-,20-19-
InChIKeyJRJSTBGSBZJNCN-BYBPBHJYSA-N
XLogP8.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate?
The IUPAC name of methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate (CID 91733327) is methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate.
What is the SMILES notation for methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate?
The canonical SMILES for methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate?
The InChIKey is JRJSTBGSBZJNCN-BYBPBHJYSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-9-10-11-12-13-14-15-16-17-18-19-20-22-25(30-32(3,4)5)26(31-33(6,7)8)23-21-24-27(28)29-2/h13-14,16-17,19-20,25-26H,9-12,15,18,21-24H2,1-8H3/b14-13-,17-16-,20-19-.
What are the key properties of methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate?
methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate has a molecular weight of 496.88 g/mol, XLogP of 8.19, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8Z,11Z,14Z)-5,6-bis(trimethylsilyloxy)icosa-8,11,14-trienoate is sourced from PubChem (CID 91733327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).