tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))

C18H30Al4O15+6 — CID 173437830

IUPACtetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-2].[O-2].[O-2]
InChIInChI=1S/3C6H10O4.4Al.3O/c3*7-5(8)3-1-2-4-6(9)10;;;;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;;;;;/q;;;4*+3;3*-2
InChIKeySUMNMVICXJZWMB-UHFFFAOYSA-N
MW594.35 g/mol
LogP0.27
Rot. Bonds15

About tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))

tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)) (PubChem CID 173437830) has the molecular formula C18H30Al4O15+6 and a molecular weight of 594.35 g/mol. Its IUPAC name is tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)).

Molecular Properties

Compound Nametetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
PubChem CID173437830
Molecular FormulaC18H30Al4O15+6
Molecular Weight594.35 g/mol
Exact Mass594.08
IUPAC Nametetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))
SMILESO=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-2].[O-2].[O-2]
InChIInChI=1S/3C6H10O4.4Al.3O/c3*7-5(8)3-1-2-4-6(9)10;;;;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;;;;;/q;;;4*+3;3*-2
InChIKeySUMNMVICXJZWMB-UHFFFAOYSA-N
XLogP0.27
TPSA309.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.35
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))?
The IUPAC name of tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)) (CID 173437830) is tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)).
What is the SMILES notation for tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))?
The canonical SMILES for tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)) is O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.[Al+3].[Al+3].[Al+3].[Al+3].[O-2].[O-2].[O-2].
What is the InChIKey of tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))?
The InChIKey is SUMNMVICXJZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H10O4.4Al.3O/c3*7-5(8)3-1-2-4-6(9)10;;;;;;;/h3*1-4H2,(H,7,8)(H,9,10);;;;;;;/q;;;4*+3;3*-2.
What are the key properties of tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-))?
tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)) has a molecular weight of 594.35 g/mol, XLogP of 0.27, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetraaluminum;tris(hexanedioic acid);tris(oxygen(2-)) is sourced from PubChem (CID 173437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).