4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate

C20H32O8Sn — CID 16684170

IUPAC4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/2C6H8O4.2C4H9.Sn/c2*1-2-10-6(9)4-3-5(7)8;2*1-3-4-2;/h2*3-4H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyOSGZEAQLLRZGHT-VGKOASNMSA-L
MW519.18 g/mol
LogP3.35
Rot. Bonds14

About 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate

4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 16684170) has the molecular formula C20H32O8Sn and a molecular weight of 519.18 g/mol. Its IUPAC name is 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate
PubChem CID16684170
Molecular FormulaC20H32O8Sn
Molecular Weight519.18 g/mol
Exact Mass520.11
IUPAC Name4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/2C6H8O4.2C4H9.Sn/c2*1-2-10-6(9)4-3-5(7)8;2*1-3-4-2;/h2*3-4H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyOSGZEAQLLRZGHT-VGKOASNMSA-L
XLogP3.35
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.18
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate (CID 16684170) is 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate is CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC.
What is the InChIKey of 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is OSGZEAQLLRZGHT-VGKOASNMSA-L. The full InChI is InChI=1S/2C6H8O4.2C4H9.Sn/c2*1-2-10-6(9)4-3-5(7)8;2*1-3-4-2;/h2*3-4H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;.
What are the key properties of 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate?
4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 519.18 g/mol, XLogP of 3.35, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[dibutyl-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 16684170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).