aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)

C33H57AlO12 — CID 160863535

IUPACaluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
SMILESCCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C11H20O4.Al/c3*1-5-11(6-2,15-8(3)4)9(12)7-10(13)14;/h3*8H,5-7H2,1-4H3,(H,13,14);/q;;;+3/p-3
InChIKeySKUNJJPOPDELRI-UHFFFAOYSA-K
MW672.79 g/mol
LogP1.66
Rot. Bonds21

About aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)

aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate) (PubChem CID 160863535) has the molecular formula C33H57AlO12 and a molecular weight of 672.79 g/mol. Its IUPAC name is aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate).

Molecular Properties

Compound Namealuminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
PubChem CID160863535
Molecular FormulaC33H57AlO12
Molecular Weight672.79 g/mol
Exact Mass672.37
IUPAC Namealuminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
SMILESCCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].[Al+3]
InChIInChI=1S/3C11H20O4.Al/c3*1-5-11(6-2,15-8(3)4)9(12)7-10(13)14;/h3*8H,5-7H2,1-4H3,(H,13,14);/q;;;+3/p-3
InChIKeySKUNJJPOPDELRI-UHFFFAOYSA-K
XLogP1.66
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 51.66
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

aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
CID 22102125
dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
CID 175606848
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
CID 22102129
bis((Z)-4-ethyl-4-[(Z)-octadec-9-enyl]-3-oxodocos-13-enoate);propan-2-yloxyaluminum(2+)
CID 175773927
N-carbamoyl-2-ethyl-2-methoxybutanamide
CID 23273727
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
2-methyl-2-propan-2-yloxy-1-silylbutan-1-one
CID 173236358
tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene
CID 159518694
(2S)-2-(3-ethyl-2-oxopentan-3-yl)oxy-4-methylhexan-3-one
CID 155010847
tetraazanium;ethanolate;propanedioate
CID 141132679
magnesium;butane;propanedioate
CID 18427664

Frequently Asked Questions

What is the IUPAC name of aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)?
The IUPAC name of aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate) (CID 160863535) is aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate).
What is the SMILES notation for aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)?
The canonical SMILES for aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate) is CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].CCC(CC)(OC(C)C)C(=O)CC(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)?
The InChIKey is SKUNJJPOPDELRI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H20O4.Al/c3*1-5-11(6-2,15-8(3)4)9(12)7-10(13)14;/h3*8H,5-7H2,1-4H3,(H,13,14);/q;;;+3/p-3.
What are the key properties of aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)?
aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate) has a molecular weight of 672.79 g/mol, XLogP of 1.66, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate) is sourced from PubChem (CID 160863535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).