dialuminum;tris((Z)-but-2-enedioate);ethene

C14H10Al2O12 — CID 175091184

IUPACdialuminum;tris((Z)-but-2-enedioate);ethene
SMILESC=C.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C4H4O4.C2H4.2Al/c3*5-3(6)1-2-4(7)8;1-2;;/h3*1-2H,(H,5,6)(H,7,8);1-2H2;;/q;;;;2*+3/p-6/b3*2-1-;;;
InChIKeyLRZOMGWZPLFUEX-OHYMPEQPSA-H
MW424.19 g/mol
LogP-8.83
Rot. Bonds6

About dialuminum;tris((Z)-but-2-enedioate);ethene

dialuminum;tris((Z)-but-2-enedioate);ethene (PubChem CID 175091184) has the molecular formula C14H10Al2O12 and a molecular weight of 424.19 g/mol. Its IUPAC name is dialuminum;tris((Z)-but-2-enedioate);ethene.

Molecular Properties

Compound Namedialuminum;tris((Z)-but-2-enedioate);ethene
PubChem CID175091184
Molecular FormulaC14H10Al2O12
Molecular Weight424.19 g/mol
Exact Mass423.98
IUPAC Namedialuminum;tris((Z)-but-2-enedioate);ethene
SMILESC=C.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Al+3].[Al+3]
InChIInChI=1S/3C4H4O4.C2H4.2Al/c3*5-3(6)1-2-4(7)8;1-2;;/h3*1-2H,(H,5,6)(H,7,8);1-2H2;;/q;;;;2*+3/p-6/b3*2-1-;;;
InChIKeyLRZOMGWZPLFUEX-OHYMPEQPSA-H
XLogP-8.83
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.19
LogP ≤ 5-8.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444
calcium;but-2-enedioate;trihydrate
CID 74057853

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris((Z)-but-2-enedioate);ethene?
The IUPAC name of dialuminum;tris((Z)-but-2-enedioate);ethene (CID 175091184) is dialuminum;tris((Z)-but-2-enedioate);ethene.
What is the SMILES notation for dialuminum;tris((Z)-but-2-enedioate);ethene?
The canonical SMILES for dialuminum;tris((Z)-but-2-enedioate);ethene is C=C.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris((Z)-but-2-enedioate);ethene?
The InChIKey is LRZOMGWZPLFUEX-OHYMPEQPSA-H. The full InChI is InChI=1S/3C4H4O4.C2H4.2Al/c3*5-3(6)1-2-4(7)8;1-2;;/h3*1-2H,(H,5,6)(H,7,8);1-2H2;;/q;;;;2*+3/p-6/b3*2-1-;;;.
What are the key properties of dialuminum;tris((Z)-but-2-enedioate);ethene?
dialuminum;tris((Z)-but-2-enedioate);ethene has a molecular weight of 424.19 g/mol, XLogP of -8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris((Z)-but-2-enedioate);ethene is sourced from PubChem (CID 175091184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).