bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate

C27H45AlO12 — CID 141207224

IUPACbis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate
SMILESCCCOC(CC)(C(C)=O)C(=O)O[Al](OC(=O)C(CC)(OCCC)C(C)=O)OC(=O)C(CC)(OCCC)C(C)=O
InChIInChI=1S/3C9H16O4.Al/c3*1-4-6-13-9(5-2,7(3)10)8(11)12;/h3*4-6H2,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyARYRNFNEZXJWIU-UHFFFAOYSA-K
MW588.63 g/mol
LogP3.09
Rot. Bonds21

About bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate

bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate (PubChem CID 141207224) has the molecular formula C27H45AlO12 and a molecular weight of 588.63 g/mol. Its IUPAC name is bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate.

Molecular Properties

Compound Namebis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate
PubChem CID141207224
Molecular FormulaC27H45AlO12
Molecular Weight588.63 g/mol
Exact Mass588.27
IUPAC Namebis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate
SMILESCCCOC(CC)(C(C)=O)C(=O)O[Al](OC(=O)C(CC)(OCCC)C(C)=O)OC(=O)C(CC)(OCCC)C(C)=O
InChIInChI=1S/3C9H16O4.Al/c3*1-4-6-13-9(5-2,7(3)10)8(11)12;/h3*4-6H2,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyARYRNFNEZXJWIU-UHFFFAOYSA-K
XLogP3.09
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate?
The IUPAC name of bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate (CID 141207224) is bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate.
What is the SMILES notation for bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate?
The canonical SMILES for bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate is CCCOC(CC)(C(C)=O)C(=O)O[Al](OC(=O)C(CC)(OCCC)C(C)=O)OC(=O)C(CC)(OCCC)C(C)=O.
What is the InChIKey of bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate?
The InChIKey is ARYRNFNEZXJWIU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H16O4.Al/c3*1-4-6-13-9(5-2,7(3)10)8(11)12;/h3*4-6H2,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate?
bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate has a molecular weight of 588.63 g/mol, XLogP of 3.09, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-ethyl-3-oxo-2-propoxybutanoyl)oxy]alumanyl 2-ethyl-3-oxo-2-propoxybutanoate is sourced from PubChem (CID 141207224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).