1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate

C20H36O6Sn — CID 88759898

IUPAC1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCOC(C)=O
InChIInChI=1S/C8H10O6.3C4H9.Sn/c1-6(9)13-4-5-14-8(12)3-2-7(10)11;3*1-3-4-2;/h2-3H,4-5H2,1H3,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b3-2-;;;;
InChIKeyAYQZDZVPDQGOMB-RFTJRDPSSA-M
MW491.21 g/mol
LogP4.54
Rot. Bonds15

About 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate

1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate (PubChem CID 88759898) has the molecular formula C20H36O6Sn and a molecular weight of 491.21 g/mol. Its IUPAC name is 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate
PubChem CID88759898
Molecular FormulaC20H36O6Sn
Molecular Weight491.21 g/mol
Exact Mass492.15
IUPAC Name1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCOC(C)=O
InChIInChI=1S/C8H10O6.3C4H9.Sn/c1-6(9)13-4-5-14-8(12)3-2-7(10)11;3*1-3-4-2;/h2-3H,4-5H2,1H3,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b3-2-;;;;
InChIKeyAYQZDZVPDQGOMB-RFTJRDPSSA-M
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.21
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (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

Related Compounds

1-O-butyl 4-O-tributylstannyl but-2-enedioate
CID 16684816
bis(tributylstannyl) (Z)-but-2-enedioate
CID 16682777
(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
CID 53436364
4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
CID 139597082
4-O-[dibutyl-(4-hexadecoxy-4-oxobut-2-enoyl)oxystannyl] 1-O-hexadecyl but-2-enedioate
CID 53436616
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate
CID 140916914
2-acetyloxyethyl acetate;hexane
CID 137406148
4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
CID 53428600
4-O-[[(Z)-4-octadecoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-octadecyl (Z)-but-2-enedioate
CID 16684498
4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate
CID 53437834

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate?
The IUPAC name of 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate (CID 88759898) is 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate is CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCOC(C)=O.
What is the InChIKey of 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate?
The InChIKey is AYQZDZVPDQGOMB-RFTJRDPSSA-M. The full InChI is InChI=1S/C8H10O6.3C4H9.Sn/c1-6(9)13-4-5-14-8(12)3-2-7(10)11;3*1-3-4-2;/h2-3H,4-5H2,1H3,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b3-2-;;;;.
What are the key properties of 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate?
1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate has a molecular weight of 491.21 g/mol, XLogP of 4.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate is sourced from PubChem (CID 88759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).