methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate

C22H40O3Si — CID 10249233

IUPACmethyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate
SMILESCCCCC/C=C\C=C\[C@H](C/C=C\CCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H40O3Si/c1-6-7-8-9-10-12-15-18-21(25-26(3,4)5)19-16-13-11-14-17-20-22(23)24-2/h10,12-13,15-16,18,21H,6-9,11,14,17,19-20H2,1-5H3/b12-10-,16-13-,18-15+/t21-/m1/s1
InChIKeySSFINSKBPXCTLP-LUWVMBHXSA-N
MW380.65 g/mol
LogP6.58
Rot. Bonds15

About methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate

methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate (PubChem CID 10249233) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate.

Molecular Properties

Compound Namemethyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate
PubChem CID10249233
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Namemethyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate
SMILESCCCCC/C=C\C=C\[C@H](C/C=C\CCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H40O3Si/c1-6-7-8-9-10-12-15-18-21(25-26(3,4)5)19-16-13-11-14-17-20-22(23)24-2/h10,12-13,15-16,18,21H,6-9,11,14,17,19-20H2,1-5H3/b12-10-,16-13-,18-15+/t21-/m1/s1
InChIKeySSFINSKBPXCTLP-LUWVMBHXSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate with MolForge

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Related Compounds

methyl (6Z,8E,10S,12Z,15Z)-10-acetyloxyoctadeca-6,8,12,15-tetraenoate
CID 23426968
Methyl 9,12,13-tris-(trimethylsilyloxy)-10-octadecenoate
CID 85854561
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
10,12-Octadecadienoic acid, 9-hydroxy, TMS, methyl ester
CID 91749548
methyl (5E,7Z)-7-tri(propan-2-yl)silyloxynona-5,7-dienoate
CID 11688696
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
methyl (5S,6Z,8E,10E,12R,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,10,14-tetraenoate
CID 13798086
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
(5E,7S,8S,9Z,11Z)-7-[tert-butyl(dimethyl)silyl]oxy-5,8,10,12-tetramethyltetradeca-5,9,11,13-tetraenoic acid
CID 101901407

Frequently Asked Questions

What is the IUPAC name of methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate?
The IUPAC name of methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate (CID 10249233) is methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate.
What is the SMILES notation for methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate?
The canonical SMILES for methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate is CCCCC/C=C\C=C\[C@H](C/C=C\CCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate?
The InChIKey is SSFINSKBPXCTLP-LUWVMBHXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-6-7-8-9-10-12-15-18-21(25-26(3,4)5)19-16-13-11-14-17-20-22(23)24-2/h10,12-13,15-16,18,21H,6-9,11,14,17,19-20H2,1-5H3/b12-10-,16-13-,18-15+/t21-/m1/s1.
What are the key properties of methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate?
methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate has a molecular weight of 380.65 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,9S,10E,12Z)-9-trimethylsilyloxyoctadeca-6,10,12-trienoate is sourced from PubChem (CID 10249233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).