2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

C27H54O4Si2 — CID 5366692

IUPAC2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-24-26(31-33(5,6)7)25-30-32(2,3)4/h12-13,15-16,26H,8-11,14,17-25H2,1-7H3/b13-12-,16-15-
InChIKeyZSJCVZNRVUZSFU-QGLGPCELSA-N
MW498.90 g/mol
LogP8.41
Rot. Bonds21

About 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5366692) has the molecular formula C27H54O4Si2 and a molecular weight of 498.90 g/mol. Its IUPAC name is 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5366692
Molecular FormulaC27H54O4Si2
Molecular Weight498.90 g/mol
Exact Mass498.36
IUPAC Name2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-24-26(31-33(5,6)7)25-30-32(2,3)4/h12-13,15-16,26H,8-11,14,17-25H2,1-7H3/b13-12-,16-15-
InChIKeyZSJCVZNRVUZSFU-QGLGPCELSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate (CID 5366692) is 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZSJCVZNRVUZSFU-QGLGPCELSA-N. The full InChI is InChI=1S/C27H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-24-26(31-33(5,6)7)25-30-32(2,3)4/h12-13,15-16,26H,8-11,14,17-25H2,1-7H3/b13-12-,16-15-.
What are the key properties of 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate?
2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 498.90 g/mol, XLogP of 8.41, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trimethylsilyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5366692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).