4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate

C58H102O12Sn — CID 139597082

IUPAC4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/3C18H32O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-3-4-2;/h3*14-15H,2-13,16H2,1H3,(H,19,20);1,3-4H2,2H3;/q;;;;+3/p-3/b2*15-14-;;;
InChIKeySIGMQEZAKTZEPF-POUCYOBESA-K
MW1110.15 g/mol
LogP15.76
Rot. Bonds51

About 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate

4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate (PubChem CID 139597082) has the molecular formula C58H102O12Sn and a molecular weight of 1110.15 g/mol. Its IUPAC name is 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
PubChem CID139597082
Molecular FormulaC58H102O12Sn
Molecular Weight1110.15 g/mol
Exact Mass1110.64
IUPAC Name4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/3C18H32O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-3-4-2;/h3*14-15H,2-13,16H2,1H3,(H,19,20);1,3-4H2,2H3;/q;;;;+3/p-3/b2*15-14-;;;
InChIKeySIGMQEZAKTZEPF-POUCYOBESA-K
XLogP15.76
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.15
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-[butyl-bis[(4-ethoxy-4-oxobut-2-enoyl)oxy]stannyl] 1-O-ethyl but-2-enedioate
CID 53428600
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
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-[[(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
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate?
The IUPAC name of 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate (CID 139597082) is 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate.
What is the SMILES notation for 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate?
The canonical SMILES for 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate is CCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](CCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate?
The InChIKey is SIGMQEZAKTZEPF-POUCYOBESA-K. The full InChI is InChI=1S/3C18H32O4.C4H9.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;1-3-4-2;/h3*14-15H,2-13,16H2,1H3,(H,19,20);1,3-4H2,2H3;/q;;;;+3/p-3/b2*15-14-;;;.
What are the key properties of 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate?
4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate has a molecular weight of 1110.15 g/mol, XLogP of 15.76, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[butyl-bis[[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxy]stannyl] 1-O-tetradecyl but-2-enedioate is sourced from PubChem (CID 139597082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).