aluminum tris((E)-4-bromobut-2-enoate)

C12H12AlBr3O6 — CID 162208468

IUPACaluminum tris((E)-4-bromobut-2-enoate)
SMILESO=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.[Al+3]
InChIInChI=1S/3C4H5BrO2.Al/c3*5-3-1-2-4(6)7;/h3*1-2H,3H2,(H,6,7);/q;;;+3/p-3/b3*2-1+;
InChIKeyZSNDDYAKPAPDJW-VRBCMZOBSA-K
MW518.92 g/mol
LogP-1.32
Rot. Bonds6

About aluminum tris((E)-4-bromobut-2-enoate)

aluminum tris((E)-4-bromobut-2-enoate) (PubChem CID 162208468) has the molecular formula C12H12AlBr3O6 and a molecular weight of 518.92 g/mol. Its IUPAC name is aluminum tris((E)-4-bromobut-2-enoate).

Molecular Properties

Compound Namealuminum tris((E)-4-bromobut-2-enoate)
PubChem CID162208468
Molecular FormulaC12H12AlBr3O6
Molecular Weight518.92 g/mol
Exact Mass515.80
IUPAC Namealuminum tris((E)-4-bromobut-2-enoate)
SMILESO=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.[Al+3]
InChIInChI=1S/3C4H5BrO2.Al/c3*5-3-1-2-4(6)7;/h3*1-2H,3H2,(H,6,7);/q;;;+3/p-3/b3*2-1+;
InChIKeyZSNDDYAKPAPDJW-VRBCMZOBSA-K
XLogP-1.32
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-hydroxybut-2-enoate
CID 19770800
(E)-but-2-enedioate
CID 5460307
sodium pent-2-enoate
CID 141188038
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
(E)-4-bromobut-2-enamide;ethane
CID 145199796
dialuminum;tris((Z)-but-2-enedioate);ethene
CID 175091184
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
beryllium (Z)-but-2-enedioate
CID 140577680

Frequently Asked Questions

What is the IUPAC name of aluminum tris((E)-4-bromobut-2-enoate)?
The IUPAC name of aluminum tris((E)-4-bromobut-2-enoate) (CID 162208468) is aluminum tris((E)-4-bromobut-2-enoate).
What is the SMILES notation for aluminum tris((E)-4-bromobut-2-enoate)?
The canonical SMILES for aluminum tris((E)-4-bromobut-2-enoate) is O=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.O=C([O-])/C=C/CBr.[Al+3].
What is the InChIKey of aluminum tris((E)-4-bromobut-2-enoate)?
The InChIKey is ZSNDDYAKPAPDJW-VRBCMZOBSA-K. The full InChI is InChI=1S/3C4H5BrO2.Al/c3*5-3-1-2-4(6)7;/h3*1-2H,3H2,(H,6,7);/q;;;+3/p-3/b3*2-1+;.
What are the key properties of aluminum tris((E)-4-bromobut-2-enoate)?
aluminum tris((E)-4-bromobut-2-enoate) has a molecular weight of 518.92 g/mol, XLogP of -1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris((E)-4-bromobut-2-enoate) is sourced from PubChem (CID 162208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).