1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate

C25H46O6Si — CID 87706044

IUPAC1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H46O6Si/c1-5-9-18-29-23(26)16-17-24(27)30-19-14-13-15-25(28)31-32(20-10-6-2,21-11-7-3)22-12-8-4/h16-17H,5-15,18-22H2,1-4H3/b17-16+
InChIKeyOJBWAUYTGKLIIS-WUKNDPDISA-N
MW470.72 g/mol
LogP6.49
Rot. Bonds20

About 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate

1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate (PubChem CID 87706044) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate
PubChem CID87706044
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C25H46O6Si/c1-5-9-18-29-23(26)16-17-24(27)30-19-14-13-15-25(28)31-32(20-10-6-2,21-11-7-3)22-12-8-4/h16-17H,5-15,18-22H2,1-4H3/b17-16+
InChIKeyOJBWAUYTGKLIIS-WUKNDPDISA-N
XLogP6.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.49
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-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate (CID 87706044) is 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCCCCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate?
The InChIKey is OJBWAUYTGKLIIS-WUKNDPDISA-N. The full InChI is InChI=1S/C25H46O6Si/c1-5-9-18-29-23(26)16-17-24(27)30-19-14-13-15-25(28)31-32(20-10-6-2,21-11-7-3)22-12-8-4/h16-17H,5-15,18-22H2,1-4H3/b17-16+.
What are the key properties of 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate has a molecular weight of 470.72 g/mol, XLogP of 6.49, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(5-oxo-5-tributylsilyloxypentyl) (E)-but-2-enedioate is sourced from PubChem (CID 87706044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).