[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate

C24H39N3O3Si — CID 152761516

IUPAC[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
SMILESCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(OC(C)(C)C)[SiH](C)C
InChIInChI=1S/C24H39N3O3Si/c1-7-8-9-10-11-15-18-20(29-22(28)19-16-13-12-14-17-19)21(26-27-25)23(31(5)6)30-24(2,3)4/h12-18,20-21,23,31H,7-11H2,1-6H3/b18-15+/t20-,21+,23?/m1/s1
InChIKeyPSYNTASIGBIGDJ-MCBBOQSNSA-N
MW445.68 g/mol
LogP6.63
Rot. Bonds13

About [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate

[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate (PubChem CID 152761516) has the molecular formula C24H39N3O3Si and a molecular weight of 445.68 g/mol. Its IUPAC name is [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
PubChem CID152761516
Molecular FormulaC24H39N3O3Si
Molecular Weight445.68 g/mol
Exact Mass445.28
IUPAC Name[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate
SMILESCCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(OC(C)(C)C)[SiH](C)C
InChIInChI=1S/C24H39N3O3Si/c1-7-8-9-10-11-15-18-20(29-22(28)19-16-13-12-14-17-19)21(26-27-25)23(31(5)6)30-24(2,3)4/h12-18,20-21,23,31H,7-11H2,1-6H3/b18-15+/t20-,21+,23?/m1/s1
InChIKeyPSYNTASIGBIGDJ-MCBBOQSNSA-N
XLogP6.63
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate?
The IUPAC name of [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate (CID 152761516) is [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate.
What is the SMILES notation for [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate?
The canonical SMILES for [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate is CCCCCC/C=C/[C@@H](OC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(OC(C)(C)C)[SiH](C)C.
What is the InChIKey of [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate?
The InChIKey is PSYNTASIGBIGDJ-MCBBOQSNSA-N. The full InChI is InChI=1S/C24H39N3O3Si/c1-7-8-9-10-11-15-18-20(29-22(28)19-16-13-12-14-17-19)21(26-27-25)23(31(5)6)30-24(2,3)4/h12-18,20-21,23,31H,7-11H2,1-6H3/b18-15+/t20-,21+,23?/m1/s1.
What are the key properties of [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate?
[(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate has a molecular weight of 445.68 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azido-1-dimethylsilyl-1-[(2-methylpropan-2-yl)oxy]undec-4-en-3-yl] benzoate is sourced from PubChem (CID 152761516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).