1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate

C25H54O4Si2 — CID 552917

IUPAC1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
InChIInChI=1S/C25H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)29-24(22-27-30(2,3)4)23-28-31(5,6)7/h24H,8-23H2,1-7H3
InChIKeyJQFYQTQNUWQLQV-UHFFFAOYSA-N
MW474.88 g/mol
LogP8.08
Rot. Bonds21

About 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate

1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate (PubChem CID 552917) has the molecular formula C25H54O4Si2 and a molecular weight of 474.88 g/mol. Its IUPAC name is 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate.

Molecular Properties

Compound Name1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate
PubChem CID552917
Molecular FormulaC25H54O4Si2
Molecular Weight474.88 g/mol
Exact Mass474.36
IUPAC Name1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C
InChIInChI=1S/C25H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)29-24(22-27-30(2,3)4)23-28-31(5,6)7/h24H,8-23H2,1-7H3
InChIKeyJQFYQTQNUWQLQV-UHFFFAOYSA-N
XLogP8.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.88
LogP ≤ 58.08
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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Related Compounds

Tricaprylin
CID 10850
Tricaprin
CID 69310
Tripalmitin
CID 11147
Trilaurin
CID 10851
Tristearin
CID 11146
Triheptanoin
CID 69286
Glyceryl Tribehenate
CID 62726
Trimyristin
CID 11148
Propylene Glycol Dipelargonate
CID 38855
Triarachidin
CID 522017
Propylene Glycol Dicaprylate
CID 94339
Triundecanoin
CID 83574

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate?
The IUPAC name of 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate (CID 552917) is 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate.
What is the SMILES notation for 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate?
The canonical SMILES for 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C.
What is the InChIKey of 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate?
The InChIKey is JQFYQTQNUWQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)29-24(22-27-30(2,3)4)23-28-31(5,6)7/h24H,8-23H2,1-7H3.
What are the key properties of 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate?
1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate has a molecular weight of 474.88 g/mol, XLogP of 8.08, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trimethylsilyloxy)propan-2-yl hexadecanoate is sourced from PubChem (CID 552917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).