4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate

C40H72O8Sn — CID 16684161

IUPAC4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCC(CC)CCCC)OC(=O)/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;
InChIKeyLUHRVCWDUSUHMP-FTHVFMQUSA-L
MW799.72 g/mol
LogP10.87
Rot. Bonds32

About 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate

4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate (PubChem CID 16684161) has the molecular formula C40H72O8Sn and a molecular weight of 799.72 g/mol. Its IUPAC name is 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate
PubChem CID16684161
Molecular FormulaC40H72O8Sn
Molecular Weight799.72 g/mol
Exact Mass800.42
IUPAC Name4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCC(CC)CCCC)OC(=O)/C=C/C(=O)OCC(CC)CCCC
InChIInChI=1S/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;
InChIKeyLUHRVCWDUSUHMP-FTHVFMQUSA-L
XLogP10.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.72
LogP ≤ 510.87
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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Related Compounds

Di-2-ethylhexyl maleate
CID 5365125
2-Ethylhexyl fumarate
CID 5370325
Diisostearyl Fumarate
CID 22251403
Diisooctyl maleate
CID 5370584
Dibutyltin bis(2-ethylhexyl maleate)
CID 16683074
Diisooctyl 4,4'-((dioctylstannylene)bis(oxy))bis(4-oxoisocrotonate)
CID 16684186
Dibehenyl Fumarate
CID 6365474
Diisostearyl maleate
CID 10121860
2-Butenedioic acid (2Z)-, 1,1'-(dibutylstannylene) 4,4'-diisooctyl ester
CID 16684059
Dioctadecyl fumarate
CID 6436351
5,7,12-Trioxa-6-stannaoctacosa-2,9-dienoic acid, 6,6-dibutyl-4,8,11-trioxo-, hexadecyl ester, (Z,Z)-
CID 16684038
Dioctyltin bis(butyl maleate)
CID 16684205

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate (CID 16684161) is 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate is CCCCCCCC[Sn](CCCCCCCC)(OC(=O)/C=C/C(=O)OCC(CC)CCCC)OC(=O)/C=C/C(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is LUHRVCWDUSUHMP-FTHVFMQUSA-L. The full InChI is InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;.
What are the key properties of 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 799.72 g/mol, XLogP of 10.87, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 16684161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).