1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate

C22H40O6Si — CID 91034666

IUPAC1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-15-26-20(23)13-14-21(24)27-19-22(25)28-29(16-10-6-2,17-11-7-3)18-12-8-4/h13-14H,5-12,15-19H2,1-4H3
InChIKeyPFGMABSKZOTMCS-UHFFFAOYSA-N
MW428.64 g/mol
LogP5.32
Rot. Bonds17

About 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate

1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate (PubChem CID 91034666) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
PubChem CID91034666
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate
SMILESCCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-15-26-20(23)13-14-21(24)27-19-22(25)28-29(16-10-6-2,17-11-7-3)18-12-8-4/h13-14H,5-12,15-19H2,1-4H3
InChIKeyPFGMABSKZOTMCS-UHFFFAOYSA-N
XLogP5.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.32
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'}

Analyze 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-hexyl 4-O-(2-oxo-2-trihexylsilyloxyethyl) but-2-enedioate
CID 90782731
1-O-octyl 4-O-trihexylsilyl but-2-enedioate
CID 123602315
1-O-butyl 4-O-(1-oxo-1-tributylsilyloxybutan-2-yl) (E)-but-2-enedioate
CID 87705958
CID 57489595
CID 57489595
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
CID 139903648
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate (CID 91034666) is 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate is CCCCOC(=O)C=CC(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate?
The InChIKey is PFGMABSKZOTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-5-9-15-26-20(23)13-14-21(24)27-19-22(25)28-29(16-10-6-2,17-11-7-3)18-12-8-4/h13-14H,5-12,15-19H2,1-4H3.
What are the key properties of 1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate?
1-O-butyl 4-O-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate has a molecular weight of 428.64 g/mol, XLogP of 5.32, 17 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-(2-oxo-2-tributylsilyloxyethyl) but-2-enedioate is sourced from PubChem (CID 91034666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).