aluminum tris(2-butanoyl-3-oxohexanoate)

C30H45AlO12 — CID 159690931

IUPACaluminum tris(2-butanoyl-3-oxohexanoate)
SMILESCCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.[Al+3]
InChIInChI=1S/3C10H16O4.Al/c3*1-3-5-7(11)9(10(13)14)8(12)6-4-2;/h3*9H,3-6H2,1-2H3,(H,13,14);/q;;;+3/p-3
InChIKeyMWKARHNWFNNQFO-UHFFFAOYSA-K
MW624.66 g/mol
LogP-0.11
Rot. Bonds21

About aluminum tris(2-butanoyl-3-oxohexanoate)

aluminum tris(2-butanoyl-3-oxohexanoate) (PubChem CID 159690931) has the molecular formula C30H45AlO12 and a molecular weight of 624.66 g/mol. Its IUPAC name is aluminum tris(2-butanoyl-3-oxohexanoate).

Molecular Properties

Compound Namealuminum tris(2-butanoyl-3-oxohexanoate)
PubChem CID159690931
Molecular FormulaC30H45AlO12
Molecular Weight624.66 g/mol
Exact Mass624.27
IUPAC Namealuminum tris(2-butanoyl-3-oxohexanoate)
SMILESCCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.[Al+3]
InChIInChI=1S/3C10H16O4.Al/c3*1-3-5-7(11)9(10(13)14)8(12)6-4-2;/h3*9H,3-6H2,1-2H3,(H,13,14);/q;;;+3/p-3
InChIKeyMWKARHNWFNNQFO-UHFFFAOYSA-K
XLogP-0.11
TPSA222.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
diethyl 2-butanoylpropanedioate
CID 13467795
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
3-hydroxyheptane-2,4-dione
CID 102113596
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
butanoate;ytterbium(2+)
CID 88777454
butanoate;bis(rhodium(3+))
CID 173415846
strontium butanoate
CID 19035288
tetrapotassium;butanoate
CID 140982885
silver butanoate
CID 14944495
magnesium butanoate
CID 6453218
potassium butanoate
CID 23677461

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-butanoyl-3-oxohexanoate)?
The IUPAC name of aluminum tris(2-butanoyl-3-oxohexanoate) (CID 159690931) is aluminum tris(2-butanoyl-3-oxohexanoate).
What is the SMILES notation for aluminum tris(2-butanoyl-3-oxohexanoate)?
The canonical SMILES for aluminum tris(2-butanoyl-3-oxohexanoate) is CCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.CCCC(=O)C(C(=O)[O-])C(=O)CCC.[Al+3].
What is the InChIKey of aluminum tris(2-butanoyl-3-oxohexanoate)?
The InChIKey is MWKARHNWFNNQFO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H16O4.Al/c3*1-3-5-7(11)9(10(13)14)8(12)6-4-2;/h3*9H,3-6H2,1-2H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-butanoyl-3-oxohexanoate)?
aluminum tris(2-butanoyl-3-oxohexanoate) has a molecular weight of 624.66 g/mol, XLogP of -0.11, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-butanoyl-3-oxohexanoate) is sourced from PubChem (CID 159690931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).