[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate

C13H26O2Si — CID 13289139

IUPAC[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate
SMILESC/C=C/[C@@H](OC(=O)CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-8-10-12(15-11(14)9-2)16(6,7)13(3,4)5/h8,10,12H,9H2,1-7H3/b10-8+/t12-/m0/s1
InChIKeyJEPIWZKJFVZBPI-OANVXVOSSA-N
MW242.43 g/mol
LogP3.93
Rot. Bonds4

About [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate

[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate (PubChem CID 13289139) has the molecular formula C13H26O2Si and a molecular weight of 242.43 g/mol. Its IUPAC name is [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate.

Molecular Properties

Compound Name[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate
PubChem CID13289139
Molecular FormulaC13H26O2Si
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate
SMILESC/C=C/[C@@H](OC(=O)CC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-8-10-12(15-11(14)9-2)16(6,7)13(3,4)5/h8,10,12H,9H2,1-7H3/b10-8+/t12-/m0/s1
InChIKeyJEPIWZKJFVZBPI-OANVXVOSSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate?
The IUPAC name of [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate (CID 13289139) is [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate.
What is the SMILES notation for [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate?
The canonical SMILES for [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate is C/C=C/[C@@H](OC(=O)CC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate?
The InChIKey is JEPIWZKJFVZBPI-OANVXVOSSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-8-10-12(15-11(14)9-2)16(6,7)13(3,4)5/h8,10,12H,9H2,1-7H3/b10-8+/t12-/m0/s1.
What are the key properties of [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate?
[(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate has a molecular weight of 242.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[tert-butyl(dimethyl)silyl]but-2-enyl] propanoate is sourced from PubChem (CID 13289139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).