4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate

C24H40O8Sn — CID 16683075

IUPAC4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyOZDOQMMXEACZAA-NRFIWDAESA-L
MW575.29 g/mol
LogP4.91
Rot. Bonds18

About 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate

4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate (PubChem CID 16683075) has the molecular formula C24H40O8Sn and a molecular weight of 575.29 g/mol. Its IUPAC name is 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate
PubChem CID16683075
Molecular FormulaC24H40O8Sn
Molecular Weight575.29 g/mol
Exact Mass576.17
IUPAC Name4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyOZDOQMMXEACZAA-NRFIWDAESA-L
XLogP4.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.29
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-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

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate (CID 16683075) is 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate is CCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The InChIKey is OZDOQMMXEACZAA-NRFIWDAESA-L. The full InChI is InChI=1S/2C8H12O4.2C4H9.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;.
What are the key properties of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate?
4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate has a molecular weight of 575.29 g/mol, XLogP of 4.91, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dibutylstannyl] 1-O-butyl (Z)-but-2-enedioate is sourced from PubChem (CID 16683075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).