methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate

C22H42O3Si — CID 71362062

IUPACmethyl 9-trimethylsilyloxyoctadeca-10,12-dienoate
SMILESCCCCCC=CC=CC(CCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/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/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3
InChIKeyBOHZEIJAHJPBDP-UHFFFAOYSA-N
MW382.66 g/mol
LogP6.80
Rot. Bonds16

About methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate

methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate (PubChem CID 71362062) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Namemethyl 9-trimethylsilyloxyoctadeca-10,12-dienoate
PubChem CID71362062
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Namemethyl 9-trimethylsilyloxyoctadeca-10,12-dienoate
SMILESCCCCCC=CC=CC(CCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H42O3Si/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/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3
InChIKeyBOHZEIJAHJPBDP-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.80
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Oleic acid, trimethylsilyl ester
CID 5366433
Linoleic acid trimethylsilyl ester
CID 5352430
Trimethylsilyl (3Z,6Z,9Z)-3,6,9-octadecatrienoate
CID 5366426
methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
CID 13291615
Methyl linoleate hydroperoxide
CID 5284420
(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
CID 15073825
Trimethylsilyl (9E)-9-octadecenoate
CID 5352431
Palmitoleic acid trimethylsilyl ester
CID 5352900
9R-HPODE methyl ester
CID 121490127
(8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate
CID 122391305
(15S)-hydroperoxy-(8Z,11Z,13E)-eicosatrienoate
CID 139036272
(15S)-hydroperoxy-(11Z,13E)-eicosadienoate
CID 139036273

Frequently Asked Questions

What is the IUPAC name of methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate?
The IUPAC name of methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate (CID 71362062) is methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate.
What is the SMILES notation for methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate?
The canonical SMILES for methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate is CCCCCC=CC=CC(CCCCCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate?
The InChIKey is BOHZEIJAHJPBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3Si/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/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3.
What are the key properties of methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate?
methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate has a molecular weight of 382.66 g/mol, XLogP of 6.80, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-trimethylsilyloxyoctadeca-10,12-dienoate is sourced from PubChem (CID 71362062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).