dialuminum;tris(2-hydroxypropanoate);tribenzoate

C30H30Al2O15 — CID 70022371

IUPACdialuminum;tris(2-hydroxypropanoate);tribenzoate
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].CC(O)C(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3]
InChIInChI=1S/3C7H6O2.3C3H6O3.2Al/c3*8-7(9)6-4-2-1-3-5-6;3*1-2(4)3(5)6;;/h3*1-5H,(H,8,9);3*2,4H,1H3,(H,5,6);;/q;;;;;;2*+3/p-6
InChIKeyDGYPGMAVPDKRPV-UHFFFAOYSA-H
MW684.52 g/mol
LogP-6.26
Rot. Bonds6

About dialuminum;tris(2-hydroxypropanoate);tribenzoate

dialuminum;tris(2-hydroxypropanoate);tribenzoate (PubChem CID 70022371) has the molecular formula C30H30Al2O15 and a molecular weight of 684.52 g/mol. Its IUPAC name is dialuminum;tris(2-hydroxypropanoate);tribenzoate.

Molecular Properties

Compound Namedialuminum;tris(2-hydroxypropanoate);tribenzoate
PubChem CID70022371
Molecular FormulaC30H30Al2O15
Molecular Weight684.52 g/mol
Exact Mass684.12
IUPAC Namedialuminum;tris(2-hydroxypropanoate);tribenzoate
SMILESCC(O)C(=O)[O-].CC(O)C(=O)[O-].CC(O)C(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3]
InChIInChI=1S/3C7H6O2.3C3H6O3.2Al/c3*8-7(9)6-4-2-1-3-5-6;3*1-2(4)3(5)6;;/h3*1-5H,(H,8,9);3*2,4H,1H3,(H,5,6);;/q;;;;;;2*+3/p-6
InChIKeyDGYPGMAVPDKRPV-UHFFFAOYSA-H
XLogP-6.26
TPSA301.47 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.52
LogP ≤ 5-6.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

aluminum dibenzoate
CID 18679092
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
benzoate tetrahydrate
CID 18510013
cerium(3+) tribenzoate
CID 6452877
cobalt(3+) tribenzoate
CID 20537733
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of dialuminum;tris(2-hydroxypropanoate);tribenzoate?
The IUPAC name of dialuminum;tris(2-hydroxypropanoate);tribenzoate (CID 70022371) is dialuminum;tris(2-hydroxypropanoate);tribenzoate.
What is the SMILES notation for dialuminum;tris(2-hydroxypropanoate);tribenzoate?
The canonical SMILES for dialuminum;tris(2-hydroxypropanoate);tribenzoate is CC(O)C(=O)[O-].CC(O)C(=O)[O-].CC(O)C(=O)[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Al+3].[Al+3].
What is the InChIKey of dialuminum;tris(2-hydroxypropanoate);tribenzoate?
The InChIKey is DGYPGMAVPDKRPV-UHFFFAOYSA-H. The full InChI is InChI=1S/3C7H6O2.3C3H6O3.2Al/c3*8-7(9)6-4-2-1-3-5-6;3*1-2(4)3(5)6;;/h3*1-5H,(H,8,9);3*2,4H,1H3,(H,5,6);;/q;;;;;;2*+3/p-6.
What are the key properties of dialuminum;tris(2-hydroxypropanoate);tribenzoate?
dialuminum;tris(2-hydroxypropanoate);tribenzoate has a molecular weight of 684.52 g/mol, XLogP of -6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;tris(2-hydroxypropanoate);tribenzoate is sourced from PubChem (CID 70022371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).