[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate

C13H20O2Si — CID 72711908

IUPAC[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate
SMILESC=CC[C@@H](C#C[Si](C)(C)C)OC(=O)/C=C/C
InChIInChI=1S/C13H20O2Si/c1-6-8-12(10-11-16(3,4)5)15-13(14)9-7-2/h6-7,9,12H,1,8H2,2-5H3/b9-7+/t12-/m0/s1
InChIKeyUSXXWYYKTBFDFB-CRALRDPISA-N
MW236.39 g/mol
LogP2.93
Rot. Bonds4

About [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate

[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate (PubChem CID 72711908) has the molecular formula C13H20O2Si and a molecular weight of 236.39 g/mol. Its IUPAC name is [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate
PubChem CID72711908
Molecular FormulaC13H20O2Si
Molecular Weight236.39 g/mol
Exact Mass236.12
IUPAC Name[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate
SMILESC=CC[C@@H](C#C[Si](C)(C)C)OC(=O)/C=C/C
InChIInChI=1S/C13H20O2Si/c1-6-8-12(10-11-16(3,4)5)15-13(14)9-7-2/h6-7,9,12H,1,8H2,2-5H3/b9-7+/t12-/m0/s1
InChIKeyUSXXWYYKTBFDFB-CRALRDPISA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.93
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate?
The IUPAC name of [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate (CID 72711908) is [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate is C=CC[C@@H](C#C[Si](C)(C)C)OC(=O)/C=C/C.
What is the InChIKey of [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate?
The InChIKey is USXXWYYKTBFDFB-CRALRDPISA-N. The full InChI is InChI=1S/C13H20O2Si/c1-6-8-12(10-11-16(3,4)5)15-13(14)9-7-2/h6-7,9,12H,1,8H2,2-5H3/b9-7+/t12-/m0/s1.
What are the key properties of [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate?
[(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate has a molecular weight of 236.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-trimethylsilylhex-5-en-1-yn-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 72711908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).