aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)

C30H53AlO12 — CID 175825435

IUPACaluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/2C6H10O3.3C6H12O2.Al/c2*1-2-3-5(7)4-6(8)9;3*1-2-3-4-5-6(7)8;/h2*2-4H2,1H3,(H,8,9);3*2-5H2,1H3,(H,7,8);/q;;;;;+3/p-3
InChIKeyIDQAOYODJMZFNR-UHFFFAOYSA-K
MW632.72 g/mol
LogP2.23
Rot. Bonds20

About aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)

aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate) (PubChem CID 175825435) has the molecular formula C30H53AlO12 and a molecular weight of 632.72 g/mol. Its IUPAC name is aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate).

Molecular Properties

Compound Namealuminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
PubChem CID175825435
Molecular FormulaC30H53AlO12
Molecular Weight632.72 g/mol
Exact Mass632.34
IUPAC Namealuminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)
SMILESCCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/2C6H10O3.3C6H12O2.Al/c2*1-2-3-5(7)4-6(8)9;3*1-2-3-4-5-6(7)8;/h2*2-4H2,1H3,(H,8,9);3*2-5H2,1H3,(H,7,8);/q;;;;;+3/p-3
InChIKeyIDQAOYODJMZFNR-UHFFFAOYSA-K
XLogP2.23
TPSA229.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum tris(3-oxotridecanoate)
CID 23498356
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
sodium;docosanoic acid;octadecanoate
CID 174660155
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
aluminum tris(3-oxohexadecanoate)
CID 157124635
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
sodium;decanoic acid;dodecanoate
CID 159389890
disodium;decanoic acid;bis(octanoate)
CID 158676910
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246

Frequently Asked Questions

What is the IUPAC name of aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)?
The IUPAC name of aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate) (CID 175825435) is aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate).
What is the SMILES notation for aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)?
The canonical SMILES for aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate) is CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)[O-].[Al+3].
What is the InChIKey of aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)?
The InChIKey is IDQAOYODJMZFNR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H10O3.3C6H12O2.Al/c2*1-2-3-5(7)4-6(8)9;3*1-2-3-4-5-6(7)8;/h2*2-4H2,1H3,(H,8,9);3*2-5H2,1H3,(H,7,8);/q;;;;;+3/p-3.
What are the key properties of aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate)?
aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate) has a molecular weight of 632.72 g/mol, XLogP of 2.23, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;hexanoate;bis(hexanoic acid);bis(3-oxohexanoate) is sourced from PubChem (CID 175825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).