4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate

C47H86O8Sn — CID 53437834

IUPAC4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCC
InChIInChI=1S/C18H32O4.C13H22O4.2C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-2-3-4-5-6-7-8-11-17-13(16)10-9-12(14)15;2*1-3-5-7-8-6-4-2;/h14-15H,2-13,16H2,1H3,(H,19,20);9-10H,2-8,11H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyXDOIGUGPYXEOBO-UHFFFAOYSA-L
MW897.91 g/mol
LogP13.89
Rot. Bonds41

About 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate

4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate (PubChem CID 53437834) has the molecular formula C47H86O8Sn and a molecular weight of 897.91 g/mol. Its IUPAC name is 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate
PubChem CID53437834
Molecular FormulaC47H86O8Sn
Molecular Weight897.91 g/mol
Exact Mass898.53
IUPAC Name4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCC
InChIInChI=1S/C18H32O4.C13H22O4.2C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-2-3-4-5-6-7-8-11-17-13(16)10-9-12(14)15;2*1-3-5-7-8-6-4-2;/h14-15H,2-13,16H2,1H3,(H,19,20);9-10H,2-8,11H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyXDOIGUGPYXEOBO-UHFFFAOYSA-L
XLogP13.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.91
LogP ≤ 513.89
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 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[[(Z)-4-octadecoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-octadecyl (Z)-but-2-enedioate
CID 16684498
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
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
CID 139597082
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate?
The IUPAC name of 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate (CID 53437834) is 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate.
What is the SMILES notation for 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate?
The canonical SMILES for 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate is CCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCC.
What is the InChIKey of 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate?
The InChIKey is XDOIGUGPYXEOBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H32O4.C13H22O4.2C8H17.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-2-3-4-5-6-7-8-11-17-13(16)10-9-12(14)15;2*1-3-5-7-8-6-4-2;/h14-15H,2-13,16H2,1H3,(H,19,20);9-10H,2-8,11H2,1H3,(H,14,15);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate?
4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate has a molecular weight of 897.91 g/mol, XLogP of 13.89, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[dioctyl-(4-oxo-4-tetradecoxybut-2-enoyl)oxystannyl] 1-O-nonyl but-2-enedioate is sourced from PubChem (CID 53437834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).