zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)

C32H54O8Zn — CID 86744016

IUPACzinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Zn+2]
InChIInChI=1S/2C16H28O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*12-13H,2-11,14H2,1H3,(H,17,18);/q;;+2/p-2/b2*13-12+;
InChIKeyLECHBKQBTNSHEJ-ZVYVTKPGSA-L
MW632.17 g/mol
LogP5.51
Rot. Bonds26

About zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)

zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate) (PubChem CID 86744016) has the molecular formula C32H54O8Zn and a molecular weight of 632.17 g/mol. Its IUPAC name is zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namezinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
PubChem CID86744016
Molecular FormulaC32H54O8Zn
Molecular Weight632.17 g/mol
Exact Mass630.31
IUPAC Namezinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Zn+2]
InChIInChI=1S/2C16H28O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*12-13H,2-11,14H2,1H3,(H,17,18);/q;;+2/p-2/b2*13-12+;
InChIKeyLECHBKQBTNSHEJ-ZVYVTKPGSA-L
XLogP5.51
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.17
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
diundecyl (Z)-but-2-enedioate
CID 5354455
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)?
The IUPAC name of zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate) (CID 86744016) is zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate).
What is the SMILES notation for zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)?
The canonical SMILES for zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate) is CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C/C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)?
The InChIKey is LECHBKQBTNSHEJ-ZVYVTKPGSA-L. The full InChI is InChI=1S/2C16H28O4.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;/h2*12-13H,2-11,14H2,1H3,(H,17,18);/q;;+2/p-2/b2*13-12+;.
What are the key properties of zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)?
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate) has a molecular weight of 632.17 g/mol, XLogP of 5.51, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate) is sourced from PubChem (CID 86744016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).