2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate

C30H64O4Si2 — CID 91747626

IUPAC2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate
SMILESCCCCCCC(C)CCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H64O4Si2/c1-9-10-11-20-23-28(2)24-21-18-16-14-12-13-15-17-19-22-25-30(31)32-26-29(34-36(6,7)8)27-33-35(3,4)5/h28-29H,9-27H2,1-8H3
InChIKeyJTUPJVGSDLXZBP-UHFFFAOYSA-N
MW545.01 g/mol
LogP9.89
Rot. Bonds25

About 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate

2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate (PubChem CID 91747626) has the molecular formula C30H64O4Si2 and a molecular weight of 545.01 g/mol. Its IUPAC name is 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate.

Molecular Properties

Compound Name2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate
PubChem CID91747626
Molecular FormulaC30H64O4Si2
Molecular Weight545.01 g/mol
Exact Mass544.43
IUPAC Name2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate
SMILESCCCCCCC(C)CCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H64O4Si2/c1-9-10-11-20-23-28(2)24-21-18-16-14-12-13-15-17-19-22-25-30(31)32-26-29(34-36(6,7)8)27-33-35(3,4)5/h28-29H,9-27H2,1-8H3
InChIKeyJTUPJVGSDLXZBP-UHFFFAOYSA-N
XLogP9.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 59.89
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

Triisostearin
CID 168634
Isohexadecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester
CID 111921
Triheptylundecanoin
CID 15789864
[(2S)-1-decanoyloxy-3-(10-methylundecanoyloxy)propan-2-yl] dodecanoate
CID 131778213
[(2S)-3-decanoyloxy-2-dodecanoyloxypropyl] 13-methyltetradecanoate
CID 131778247
[(2S)-2-icosanoyloxy-3-nonadecanoyloxypropyl] 19-methylicosanoate
CID 131770489
[(2S)-3-(16-methylheptadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] icosanoate
CID 131770490
[(2R)-3-(18-methylnonadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131770491
[(2R)-3-octanoyloxy-2-tetradecanoyloxypropyl] 18-methylnonadecanoate
CID 131770492
TG(i-20:0/a-17:0/i-24:0)[rac]
CID 131770493
[(2R)-3-decanoyloxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131770494
[(2R)-1-(17-methyloctadecanoyloxy)-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131770495

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate?
The IUPAC name of 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate (CID 91747626) is 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate.
What is the SMILES notation for 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate?
The canonical SMILES for 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate is CCCCCCC(C)CCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate?
The InChIKey is JTUPJVGSDLXZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64O4Si2/c1-9-10-11-20-23-28(2)24-21-18-16-14-12-13-15-17-19-22-25-30(31)32-26-29(34-36(6,7)8)27-33-35(3,4)5/h28-29H,9-27H2,1-8H3.
What are the key properties of 2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate?
2,3-bis(trimethylsilyloxy)propyl 14-methylicosanoate has a molecular weight of 545.01 g/mol, XLogP of 9.89, 25 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 14-methylicosanoate is sourced from PubChem (CID 91747626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).