[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate

C25H42O3Si — CID 44604396

IUPAC[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate
SMILESC=C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C25H42O3Si/c1-8-10-11-12-16-19-23(28-29(6,7)25(3,4)5)20-22(9-2)27-24(26)21-17-14-13-15-18-21/h9,13-15,17-18,22-23H,2,8,10-12,16,19-20H2,1,3-7H3/t22-,23+/m0/s1
InChIKeyAQGXFQOLOQQWRW-XZOQPEGZSA-N
MW418.69 g/mol
LogP7.54
Rot. Bonds13

About [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate

[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate (PubChem CID 44604396) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate
PubChem CID44604396
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate
SMILESC=C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C25H42O3Si/c1-8-10-11-12-16-19-23(28-29(6,7)25(3,4)5)20-22(9-2)27-24(26)21-17-14-13-15-18-21/h9,13-15,17-18,22-23H,2,8,10-12,16,19-20H2,1,3-7H3/t22-,23+/m0/s1
InChIKeyAQGXFQOLOQQWRW-XZOQPEGZSA-N
XLogP7.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 57.54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate?
The IUPAC name of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate (CID 44604396) is [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate.
What is the SMILES notation for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate?
The canonical SMILES for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate is C=C[C@@H](C[C@@H](CCCCCCC)O[Si](C)(C)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate?
The InChIKey is AQGXFQOLOQQWRW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-8-10-11-12-16-19-23(28-29(6,7)25(3,4)5)20-22(9-2)27-24(26)21-17-14-13-15-18-21/h9,13-15,17-18,22-23H,2,8,10-12,16,19-20H2,1,3-7H3/t22-,23+/m0/s1.
What are the key properties of [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate?
[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate has a molecular weight of 418.69 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxydodec-1-en-3-yl] benzoate is sourced from PubChem (CID 44604396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).