1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate

C17H30O6Si — CID 87705955

IUPAC1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CC)(CC)CC
InChIInChI=1S/C17H30O6Si/c1-5-21-15(18)12-13-16(19)22-14-10-9-11-17(20)23-24(6-2,7-3)8-4/h12-13H,5-11,14H2,1-4H3/b13-12+
InChIKeyAIPTUSVBCAQPJY-OUKQBFOZSA-N
MW358.51 g/mol
LogP3.37
Rot. Bonds12

About 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate

1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate (PubChem CID 87705955) has the molecular formula C17H30O6Si and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate
PubChem CID87705955
Molecular FormulaC17H30O6Si
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CC)(CC)CC
InChIInChI=1S/C17H30O6Si/c1-5-21-15(18)12-13-16(19)22-14-10-9-11-17(20)23-24(6-2,7-3)8-4/h12-13H,5-11,14H2,1-4H3/b13-12+
InChIKeyAIPTUSVBCAQPJY-OUKQBFOZSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate (CID 87705955) is 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CC)(CC)CC.
What is the InChIKey of 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate?
The InChIKey is AIPTUSVBCAQPJY-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H30O6Si/c1-5-21-15(18)12-13-16(19)22-14-10-9-11-17(20)23-24(6-2,7-3)8-4/h12-13H,5-11,14H2,1-4H3/b13-12+.
What are the key properties of 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate has a molecular weight of 358.51 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(5-oxo-5-triethylsilyloxypentyl) (E)-but-2-enedioate is sourced from PubChem (CID 87705955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).