methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate

C21H40O3Si — CID 12988293

IUPACmethyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate
SMILESCOC(=O)CCCCCCC/C=C\C=C\[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-19(24-25(6,7)21(2,3)4)17-15-13-11-9-8-10-12-14-16-18-20(22)23-5/h11,13,15,17,19H,8-10,12,14,16,18H2,1-7H3/b13-11-,17-15+/t19-/m0/s1
InChIKeyIOGUBSIWZKCWGO-QKTTZCKWSA-N
MW368.63 g/mol
LogP6.41
Rot. Bonds12

About methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate

methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate (PubChem CID 12988293) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate.

Molecular Properties

Compound Namemethyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate
PubChem CID12988293
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Namemethyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate
SMILESCOC(=O)CCCCCCC/C=C\C=C\[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-19(24-25(6,7)21(2,3)4)17-15-13-11-9-8-10-12-14-16-18-20(22)23-5/h11,13,15,17,19H,8-10,12,14,16,18H2,1-7H3/b13-11-,17-15+/t19-/m0/s1
InChIKeyIOGUBSIWZKCWGO-QKTTZCKWSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate?
The IUPAC name of methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate (CID 12988293) is methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate.
What is the SMILES notation for methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate?
The canonical SMILES for methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate is COC(=O)CCCCCCC/C=C\C=C\[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate?
The InChIKey is IOGUBSIWZKCWGO-QKTTZCKWSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-19(24-25(6,7)21(2,3)4)17-15-13-11-9-8-10-12-14-16-18-20(22)23-5/h11,13,15,17,19H,8-10,12,14,16,18H2,1-7H3/b13-11-,17-15+/t19-/m0/s1.
What are the key properties of methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate?
methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate has a molecular weight of 368.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,11E,13S)-13-[tert-butyl(dimethyl)silyl]oxytetradeca-9,11-dienoate is sourced from PubChem (CID 12988293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).