4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate

C48H88O8Sn — CID 16684038

IUPAC4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/2C20H36O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*17-16-;;;
InChIKeyWKBGYBQIHPLBDZ-UWBIUZGUSA-L
MW911.93 g/mol
LogP14.28
Rot. Bonds42

About 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate

4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate (PubChem CID 16684038) has the molecular formula C48H88O8Sn and a molecular weight of 911.93 g/mol. Its IUPAC name is 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate
PubChem CID16684038
Molecular FormulaC48H88O8Sn
Molecular Weight911.93 g/mol
Exact Mass912.55
IUPAC Name4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/2C20H36O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*17-16-;;;
InChIKeyWKBGYBQIHPLBDZ-UWBIUZGUSA-L
XLogP14.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.93
LogP ≤ 514.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate (CID 16684038) is 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate is CCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate?
The InChIKey is WKBGYBQIHPLBDZ-UWBIUZGUSA-L. The full InChI is InChI=1S/2C20H36O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*17-16-;;;.
What are the key properties of 4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate?
4-O-[dibutyl-[(Z)-4-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate has a molecular weight of 911.93 g/mol, XLogP of 14.28, 42 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-hexadecoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-hexadecyl (Z)-but-2-enedioate is sourced from PubChem (CID 16684038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).