bis(2-ethylhexyl) but-2-enedioate;dioctyltin

C36H70O4Sn — CID 158942844

IUPACbis(2-ethylhexyl) but-2-enedioate;dioctyltin
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C20H36O4.2C8H17.Sn/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;2*1-3-5-7-8-6-4-2;/h13-14,17-18H,5-12,15-16H2,1-4H3;2*1,3-8H2,2H3;
InChIKeyJKLTYLWPCJCICU-UHFFFAOYSA-N
MW685.66 g/mol
LogP11.31
Rot. Bonds28

About bis(2-ethylhexyl) but-2-enedioate;dioctyltin

bis(2-ethylhexyl) but-2-enedioate;dioctyltin (PubChem CID 158942844) has the molecular formula C36H70O4Sn and a molecular weight of 685.66 g/mol. Its IUPAC name is bis(2-ethylhexyl) but-2-enedioate;dioctyltin.

Molecular Properties

Compound Namebis(2-ethylhexyl) but-2-enedioate;dioctyltin
PubChem CID158942844
Molecular FormulaC36H70O4Sn
Molecular Weight685.66 g/mol
Exact Mass686.43
IUPAC Namebis(2-ethylhexyl) but-2-enedioate;dioctyltin
SMILESCCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C20H36O4.2C8H17.Sn/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;2*1-3-5-7-8-6-4-2;/h13-14,17-18H,5-12,15-16H2,1-4H3;2*1,3-8H2,2H3;
InChIKeyJKLTYLWPCJCICU-UHFFFAOYSA-N
XLogP11.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl octadec-2-enoate
CID 91463457
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) but-2-enedioate;dioctyltin?
The IUPAC name of bis(2-ethylhexyl) but-2-enedioate;dioctyltin (CID 158942844) is bis(2-ethylhexyl) but-2-enedioate;dioctyltin.
What is the SMILES notation for bis(2-ethylhexyl) but-2-enedioate;dioctyltin?
The canonical SMILES for bis(2-ethylhexyl) but-2-enedioate;dioctyltin is CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of bis(2-ethylhexyl) but-2-enedioate;dioctyltin?
The InChIKey is JKLTYLWPCJCICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.2C8H17.Sn/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2;2*1-3-5-7-8-6-4-2;/h13-14,17-18H,5-12,15-16H2,1-4H3;2*1,3-8H2,2H3;.
What are the key properties of bis(2-ethylhexyl) but-2-enedioate;dioctyltin?
bis(2-ethylhexyl) but-2-enedioate;dioctyltin has a molecular weight of 685.66 g/mol, XLogP of 11.31, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) but-2-enedioate;dioctyltin is sourced from PubChem (CID 158942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).