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

C32H56O8Sn — CID 16683074

IUPAC4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCC(CC)CCCC
InChIInChI=1S/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*8-7-;;;
InChIKeyNBZNVCBJBGDRJI-KKUWAICFSA-L
MW687.50 g/mol
LogP7.75
Rot. Bonds24

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

4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate (PubChem CID 16683074) has the molecular formula C32H56O8Sn and a molecular weight of 687.50 g/mol. Its IUPAC name is 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate
PubChem CID16683074
Molecular FormulaC32H56O8Sn
Molecular Weight687.50 g/mol
Exact Mass688.30
IUPAC Name4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCC(CC)CCCC
InChIInChI=1S/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*8-7-;;;
InChIKeyNBZNVCBJBGDRJI-KKUWAICFSA-L
XLogP7.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.50
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate?
The IUPAC name of 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate (CID 16683074) is 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(=O)/C=C\C(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate?
The InChIKey is NBZNVCBJBGDRJI-KKUWAICFSA-L. The full InChI is InChI=1S/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*8-7-;;;.
What are the key properties of 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate?
4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate has a molecular weight of 687.50 g/mol, XLogP of 7.75, 24 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-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate is sourced from PubChem (CID 16683074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).