4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate

C32H56O8Sn — CID 16684205

IUPAC4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/2C8H12O4.2C8H17.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-5-7-8-6-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyGKOTWPKLOWTGAG-NRFIWDAESA-L
MW687.50 g/mol
LogP8.03
Rot. Bonds26

About 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate

4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate (PubChem CID 16684205) has the molecular formula C32H56O8Sn and a molecular weight of 687.50 g/mol. Its IUPAC name is 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate
PubChem CID16684205
Molecular FormulaC32H56O8Sn
Molecular Weight687.50 g/mol
Exact Mass688.30
IUPAC Name4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/2C8H12O4.2C8H17.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-5-7-8-6-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;
InChIKeyGKOTWPKLOWTGAG-NRFIWDAESA-L
XLogP8.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.50
LogP ≤ 58.03
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-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate (CID 16684205) is 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C\C(=O)OCCCC)OC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate?
The InChIKey is GKOTWPKLOWTGAG-NRFIWDAESA-L. The full InChI is InChI=1S/2C8H12O4.2C8H17.Sn/c2*1-2-3-6-12-8(11)5-4-7(9)10;2*1-3-5-7-8-6-4-2;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*5-4-;;;.
What are the key properties of 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate?
4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate has a molecular weight of 687.50 g/mol, XLogP of 8.03, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-butyl (Z)-but-2-enedioate is sourced from PubChem (CID 16684205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).