2,3-bis(trimethylsilyloxy)propyl octadecanoate

C27H58O4Si2 — CID 553936

IUPAC2,3-bis(trimethylsilyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H58O4Si2/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/h26H,8-25H2,1-7H3
InChIKeyDPQSOLLSNCYGEP-UHFFFAOYSA-N
MW502.93 g/mol
LogP8.86
Rot. Bonds23

About 2,3-bis(trimethylsilyloxy)propyl octadecanoate

2,3-bis(trimethylsilyloxy)propyl octadecanoate (PubChem CID 553936) has the molecular formula C27H58O4Si2 and a molecular weight of 502.93 g/mol. Its IUPAC name is 2,3-bis(trimethylsilyloxy)propyl octadecanoate.

Molecular Properties

Compound Name2,3-bis(trimethylsilyloxy)propyl octadecanoate
PubChem CID553936
Molecular FormulaC27H58O4Si2
Molecular Weight502.93 g/mol
Exact Mass502.39
IUPAC Name2,3-bis(trimethylsilyloxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H58O4Si2/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/h26H,8-25H2,1-7H3
InChIKeyDPQSOLLSNCYGEP-UHFFFAOYSA-N
XLogP8.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 58.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trimethylsilyloxy)propyl octadecanoate?
The IUPAC name of 2,3-bis(trimethylsilyloxy)propyl octadecanoate (CID 553936) is 2,3-bis(trimethylsilyloxy)propyl octadecanoate.
What is the SMILES notation for 2,3-bis(trimethylsilyloxy)propyl octadecanoate?
The canonical SMILES for 2,3-bis(trimethylsilyloxy)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,3-bis(trimethylsilyloxy)propyl octadecanoate?
The InChIKey is DPQSOLLSNCYGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58O4Si2/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/h26H,8-25H2,1-7H3.
What are the key properties of 2,3-bis(trimethylsilyloxy)propyl octadecanoate?
2,3-bis(trimethylsilyloxy)propyl octadecanoate has a molecular weight of 502.93 g/mol, XLogP of 8.86, 23 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 octadecanoate is sourced from PubChem (CID 553936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).