[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H27NO4Si — CID 11809532

IUPAC[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC/C=C/C(C#C[Si](C)(C)C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4Si/c1-8-9-13(10-11-22(5,6)7)20-14(18)12-17-15(19)21-16(2,3)4/h8-9,13H,12H2,1-7H3,(H,17,19)/b9-8+
InChIKeyXXHANYMFADQRBY-CMDGGOBGSA-N
MW325.48 g/mol
LogP2.88
Rot. Bonds4

About [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11809532) has the molecular formula C16H27NO4Si and a molecular weight of 325.48 g/mol. Its IUPAC name is [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID11809532
Molecular FormulaC16H27NO4Si
Molecular Weight325.48 g/mol
Exact Mass325.17
IUPAC Name[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC/C=C/C(C#C[Si](C)(C)C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4Si/c1-8-9-13(10-11-22(5,6)7)20-14(18)12-17-15(19)21-16(2,3)4/h8-9,13H,12H2,1-7H3,(H,17,19)/b9-8+
InChIKeyXXHANYMFADQRBY-CMDGGOBGSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11809532) is [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C/C=C/C(C#C[Si](C)(C)C)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is XXHANYMFADQRBY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H27NO4Si/c1-8-9-13(10-11-22(5,6)7)20-14(18)12-17-15(19)21-16(2,3)4/h8-9,13H,12H2,1-7H3,(H,17,19)/b9-8+.
What are the key properties of [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 325.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-trimethylsilylhex-4-en-1-yn-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11809532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).