4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate

C22H36O8Sn — CID 16684018

IUPAC4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCC)OC(=O)/C=C\C(=O)OCCC
InChIInChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-5-11-7(10)4-3-6(8)9;2*1-3-4-2;/h2*3-4H,2,5H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyKCEFGNYUOUUPFP-VGKOASNMSA-L
MW547.23 g/mol
LogP4.13
Rot. Bonds16

About 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate

4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate (PubChem CID 16684018) has the molecular formula C22H36O8Sn and a molecular weight of 547.23 g/mol. Its IUPAC name is 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate
PubChem CID16684018
Molecular FormulaC22H36O8Sn
Molecular Weight547.23 g/mol
Exact Mass548.14
IUPAC Name4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCC)OC(=O)/C=C\C(=O)OCCC
InChIInChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-5-11-7(10)4-3-6(8)9;2*1-3-4-2;/h2*3-4H,2,5H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyKCEFGNYUOUUPFP-VGKOASNMSA-L
XLogP4.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.23
LogP ≤ 54.13
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-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate (CID 16684018) is 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate is CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCC)OC(=O)/C=C\C(=O)OCCC.
What is the InChIKey of 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate?
The InChIKey is KCEFGNYUOUUPFP-VGKOASNMSA-L. The full InChI is InChI=1S/2C7H10O4.2C4H9.Sn/c2*1-2-5-11-7(10)4-3-6(8)9;2*1-3-4-2;/h2*3-4H,2,5H2,1H3,(H,8,9);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;.
What are the key properties of 4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate?
4-O-[dibutyl-[(Z)-4-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate has a molecular weight of 547.23 g/mol, XLogP of 4.13, 16 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-oxo-4-propoxybut-2-enoyl]oxystannyl] 1-O-propyl (Z)-but-2-enedioate is sourced from PubChem (CID 16684018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).