1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate

C36H64O8Sn — CID 53436364

IUPAC1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
SMILESCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCCCCCCCCCC
InChIInChI=1S/2C14H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;2*1-3-4-2;/h2*10-11H,2-9,12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyWPMZBGWYNQCTRW-UHFFFAOYSA-L
MW743.61 g/mol
LogP9.60
Rot. Bonds30

About 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate

1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate (PubChem CID 53436364) has the molecular formula C36H64O8Sn and a molecular weight of 743.61 g/mol. Its IUPAC name is 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
PubChem CID53436364
Molecular FormulaC36H64O8Sn
Molecular Weight743.61 g/mol
Exact Mass744.36
IUPAC Name1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
SMILESCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCCCCCCCCCC
InChIInChI=1S/2C14H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;2*1-3-4-2;/h2*10-11H,2-9,12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyWPMZBGWYNQCTRW-UHFFFAOYSA-L
XLogP9.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.61
LogP ≤ 59.60
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 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate with MolForge

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Related Compounds

4-O-[dibutyl-(4-hexadecoxy-4-oxobut-2-enoyl)oxystannyl] 1-O-hexadecyl but-2-enedioate
CID 53436616
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
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
CID 139597082
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate?
The IUPAC name of 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate (CID 53436364) is 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate.
What is the SMILES notation for 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate?
The canonical SMILES for 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate is CCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCCCCCCCCCC.
What is the InChIKey of 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate?
The InChIKey is WPMZBGWYNQCTRW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H24O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;2*1-3-4-2;/h2*10-11H,2-9,12H2,1H3,(H,15,16);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate?
1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate has a molecular weight of 743.61 g/mol, XLogP of 9.60, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate is sourced from PubChem (CID 53436364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).