cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)

C28H46CdO8 — CID 101277104

IUPACcadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Cd+2]
InChIInChI=1S/2C14H24O4.Cd/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h2*10-11H,2-9,12H2,1H3,(H,15,16);/q;;+2/p-2/b2*11-10-;
InChIKeyICYLIDSETVYLFE-DEZACRSWSA-L
MW623.08 g/mol
LogP3.95
Rot. Bonds22

About cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)

cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate) (PubChem CID 101277104) has the molecular formula C28H46CdO8 and a molecular weight of 623.08 g/mol. Its IUPAC name is cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namecadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
PubChem CID101277104
Molecular FormulaC28H46CdO8
Molecular Weight623.08 g/mol
Exact Mass624.22
IUPAC Namecadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
SMILESCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Cd+2]
InChIInChI=1S/2C14H24O4.Cd/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h2*10-11H,2-9,12H2,1H3,(H,15,16);/q;;+2/p-2/b2*11-10-;
InChIKeyICYLIDSETVYLFE-DEZACRSWSA-L
XLogP3.95
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.08
LogP ≤ 53.95
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

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
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
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
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)?
The IUPAC name of cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate) (CID 101277104) is cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate).
What is the SMILES notation for cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)?
The canonical SMILES for cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate) is CCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[Cd+2].
What is the InChIKey of cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)?
The InChIKey is ICYLIDSETVYLFE-DEZACRSWSA-L. The full InChI is InChI=1S/2C14H24O4.Cd/c2*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;/h2*10-11H,2-9,12H2,1H3,(H,15,16);/q;;+2/p-2/b2*11-10-;.
What are the key properties of cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)?
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate) has a molecular weight of 623.08 g/mol, XLogP of 3.95, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate) is sourced from PubChem (CID 101277104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).