4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate

C32H62O4SSn — CID 57354232

IUPAC4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate
SMILESCCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C12H20O4.C12H26S.2C4H9.Sn/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyXXCJOZIWNCFURY-UHFFFAOYSA-L
MW661.62 g/mol
LogP10.54
Rot. Bonds27

About 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate

4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate (PubChem CID 57354232) has the molecular formula C32H62O4SSn and a molecular weight of 661.62 g/mol. Its IUPAC name is 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate
PubChem CID57354232
Molecular FormulaC32H62O4SSn
Molecular Weight661.62 g/mol
Exact Mass662.34
IUPAC Name4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate
SMILESCCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C12H20O4.C12H26S.2C4H9.Sn/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyXXCJOZIWNCFURY-UHFFFAOYSA-L
XLogP10.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate with MolForge

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Launch Full Analysis

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
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
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
[(2R)-2-ethylhexyl] 2-[dibutyl-[2-[(2R)-2-ethylhexoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
CID 91827006
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457

Frequently Asked Questions

What is the IUPAC name of 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The IUPAC name of 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate (CID 57354232) is 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate is CCCCCCCCCCCCS[Sn](CCCC)(CCCC)OC(=O)C=CC(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate?
The InChIKey is XXCJOZIWNCFURY-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20O4.C12H26S.2C4H9.Sn/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate?
4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate has a molecular weight of 661.62 g/mol, XLogP of 10.54, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[dibutyl(dodecylsulfanyl)stannyl] 1-O-(2-ethylhexyl) but-2-enedioate is sourced from PubChem (CID 57354232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).