[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C24H44O2Si — CID 91697369

IUPAC[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)26-27(5,6)24(2,3)4/h11-12,14-15,17-18H,7-10,13,16,19-22H2,1-6H3/b12-11-,15-14-,18-17-
InChIKeyHWTAEWWATVUJEK-IHDWIWDKSA-N
MW392.70 g/mol
LogP8.12
Rot. Bonds14

About [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 91697369) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID91697369
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)26-27(5,6)24(2,3)4/h11-12,14-15,17-18H,7-10,13,16,19-22H2,1-6H3/b12-11-,15-14-,18-17-
InChIKeyHWTAEWWATVUJEK-IHDWIWDKSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 91697369) is [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is HWTAEWWATVUJEK-IHDWIWDKSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)26-27(5,6)24(2,3)4/h11-12,14-15,17-18H,7-10,13,16,19-22H2,1-6H3/b12-11-,15-14-,18-17-.
What are the key properties of [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
[tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 392.70 g/mol, XLogP of 8.12, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 91697369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).