4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate

C22H30O12Sn — CID 53428600

IUPAC4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
SMILESCCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC
InChIInChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyRVSLCHMIGMLDMI-UHFFFAOYSA-K
MW605.18 g/mol
LogP1.71
Rot. Bonds15

About 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate

4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate (PubChem CID 53428600) has the molecular formula C22H30O12Sn and a molecular weight of 605.18 g/mol. Its IUPAC name is 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
PubChem CID53428600
Molecular FormulaC22H30O12Sn
Molecular Weight605.18 g/mol
Exact Mass606.08
IUPAC Name4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
SMILESCCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC
InChIInChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3
InChIKeyRVSLCHMIGMLDMI-UHFFFAOYSA-K
XLogP1.71
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate with MolForge

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Related Compounds

4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
CID 139597082
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(tributylstannyl) (Z)-but-2-enedioate
CID 16682777
1-O-butyl 4-O-tributylstannyl but-2-enedioate
CID 16684816
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
ethyl (2Z)-5-methyl-4-(tributylstannylmethyl)hexa-2,4-dienoate
CID 11730175
dibutyltin;diethyl (Z)-but-2-enedioate
CID 87233994
1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
CID 53436364
4-O-[dibutyl-(4-hexadecoxy-4-oxobut-2-enoyl)oxystannyl] 1-O-hexadecyl but-2-enedioate
CID 53436616
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate
CID 140916914
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269

Frequently Asked Questions

What is the IUPAC name of 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate (CID 53428600) is 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate is CCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC.
What is the InChIKey of 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate?
The InChIKey is RVSLCHMIGMLDMI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3.
What are the key properties of 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate?
4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate has a molecular weight of 605.18 g/mol, XLogP of 1.71, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 53428600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).