[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate

C28H54O2Si — CID 91697376

IUPAC[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate
SMILESCCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O2Si/c1-9-10-11-12-13-14-15-16-17-18-21-24-28(5,6)25-22-19-20-23-26(29)30-31(7,8)27(2,3)4/h21-22,24-25H,9-20,23H2,1-8H3/b24-21-,25-22-
InChIKeyOHLZAJVSKLQFMJ-NUJSLWOLSA-N
MW450.82 g/mol
LogP9.76
Rot. Bonds17

About [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate

[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate (PubChem CID 91697376) has the molecular formula C28H54O2Si and a molecular weight of 450.82 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate
PubChem CID91697376
Molecular FormulaC28H54O2Si
Molecular Weight450.82 g/mol
Exact Mass450.39
IUPAC Name[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate
SMILESCCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O2Si/c1-9-10-11-12-13-14-15-16-17-18-21-24-28(5,6)25-22-19-20-23-26(29)30-31(7,8)27(2,3)4/h21-22,24-25H,9-20,23H2,1-8H3/b24-21-,25-22-
InChIKeyOHLZAJVSKLQFMJ-NUJSLWOLSA-N
XLogP9.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.82
LogP ≤ 59.76
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] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate (CID 91697376) is [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate is CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate?
The InChIKey is OHLZAJVSKLQFMJ-NUJSLWOLSA-N. The full InChI is InChI=1S/C28H54O2Si/c1-9-10-11-12-13-14-15-16-17-18-21-24-28(5,6)25-22-19-20-23-26(29)30-31(7,8)27(2,3)4/h21-22,24-25H,9-20,23H2,1-8H3/b24-21-,25-22-.
What are the key properties of [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate?
[tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate has a molecular weight of 450.82 g/mol, XLogP of 9.76, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (5Z,8Z)-7,7-dimethylicosa-5,8-dienoate is sourced from PubChem (CID 91697376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).