bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate

C21H33AlO9 — CID 140699654

IUPACbis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
SMILESCCC(C)(C(C)=O)C(=O)O[Al](OC(=O)C(C)(CC)C(C)=O)OC(=O)C(C)(CC)C(C)=O
InChIInChI=1S/3C7H12O3.Al/c3*1-4-7(3,5(2)8)6(9)10;/h3*4H2,1-3H3,(H,9,10);/q;;;+3/p-3
InChIKeyXCHLLNBLGOMYHZ-UHFFFAOYSA-K
MW456.47 g/mol
LogP2.62
Rot. Bonds12

About bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate

bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate (PubChem CID 140699654) has the molecular formula C21H33AlO9 and a molecular weight of 456.47 g/mol. Its IUPAC name is bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namebis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
PubChem CID140699654
Molecular FormulaC21H33AlO9
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Namebis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
SMILESCCC(C)(C(C)=O)C(=O)O[Al](OC(=O)C(C)(CC)C(C)=O)OC(=O)C(C)(CC)C(C)=O
InChIInChI=1S/3C7H12O3.Al/c3*1-4-7(3,5(2)8)6(9)10;/h3*4H2,1-3H3,(H,9,10);/q;;;+3/p-3
InChIKeyXCHLLNBLGOMYHZ-UHFFFAOYSA-K
XLogP2.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
CID 141473341
bis[[(2R)-2-acetyl-2,5-diamino-5-oxopentanoyl]oxy]alumanyl (2R)-2-acetyl-2,5-diamino-5-oxopentanoate
CID 141105340
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
methyl N-[(3S,4R)-3,4-diamino-4-methyl-2-oxohexan-3-yl]carbamate
CID 118890371
bis[[2,2-di(hexanoyl)-3-oxooctanoyl]oxy]alumanyl 2,2-di(hexanoyl)-3-oxooctanoate
CID 140527183
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217

Frequently Asked Questions

What is the IUPAC name of bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate?
The IUPAC name of bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate (CID 140699654) is bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate.
What is the SMILES notation for bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate?
The canonical SMILES for bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate is CCC(C)(C(C)=O)C(=O)O[Al](OC(=O)C(C)(CC)C(C)=O)OC(=O)C(C)(CC)C(C)=O.
What is the InChIKey of bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate?
The InChIKey is XCHLLNBLGOMYHZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H12O3.Al/c3*1-4-7(3,5(2)8)6(9)10;/h3*4H2,1-3H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate?
bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate has a molecular weight of 456.47 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 140699654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).