di(butan-2-yloxy)alumanyl 3-oxobutanoate

C12H23AlO5 — CID 16705246

IUPACdi(butan-2-yloxy)alumanyl 3-oxobutanoate
SMILESCCC(C)O[Al](OC(=O)CC(C)=O)OC(C)CC
InChIInChI=1S/C4H6O3.2C4H9O.Al/c1-3(5)2-4(6)7;2*1-3-4(2)5;/h2H2,1H3,(H,6,7);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyBMAJFOMUMXCOIA-UHFFFAOYSA-M
MW274.29 g/mol
LogP2.12
Rot. Bonds9

About di(butan-2-yloxy)alumanyl 3-oxobutanoate

di(butan-2-yloxy)alumanyl 3-oxobutanoate (PubChem CID 16705246) has the molecular formula C12H23AlO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is di(butan-2-yloxy)alumanyl 3-oxobutanoate.

Molecular Properties

Compound Namedi(butan-2-yloxy)alumanyl 3-oxobutanoate
PubChem CID16705246
Molecular FormulaC12H23AlO5
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Namedi(butan-2-yloxy)alumanyl 3-oxobutanoate
SMILESCCC(C)O[Al](OC(=O)CC(C)=O)OC(C)CC
InChIInChI=1S/C4H6O3.2C4H9O.Al/c1-3(5)2-4(6)7;2*1-3-4(2)5;/h2H2,1H3,(H,6,7);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyBMAJFOMUMXCOIA-UHFFFAOYSA-M
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aluminum, dibutoxy(ethyl 3-(oxo-kappaO)butanoato-kappaO')-, (T-4)-
CID 90684450
BD-AcAc2
CID 15712823
Ethyl 3-(3-oxobutanoyloxy)butanoate
CID 45258397
Bis(3-oxobutanoyloxy)alumanyl 3-oxobutanoate
CID 129721788
CID 170842767
CID 170842767
Di(propan-2-yloxy)alumanyl 3-oxohexanoate
CID 16712262
Di(propan-2-yloxy)alumanyl butanoate
CID 16713076
Aluminum;ethanolate;3-oxobutanoate
CID 17800503
Aluminum;bis(2-methylpropan-1-olate);3-oxobutanoate
CID 17820488
Dialuminum;tris(butan-1-olate);tris(3-oxobutanoate)
CID 17820492
[Butanoyloxy(propan-2-yloxy)alumanyl] butanoate
CID 17997491
Methyl 4-[(4-methoxy-2,4-dioxobutyl)-propan-2-yloxyalumanyl]-3-oxobutanoate
CID 18979750

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yloxy)alumanyl 3-oxobutanoate?
The IUPAC name of di(butan-2-yloxy)alumanyl 3-oxobutanoate (CID 16705246) is di(butan-2-yloxy)alumanyl 3-oxobutanoate.
What is the SMILES notation for di(butan-2-yloxy)alumanyl 3-oxobutanoate?
The canonical SMILES for di(butan-2-yloxy)alumanyl 3-oxobutanoate is CCC(C)O[Al](OC(=O)CC(C)=O)OC(C)CC.
What is the InChIKey of di(butan-2-yloxy)alumanyl 3-oxobutanoate?
The InChIKey is BMAJFOMUMXCOIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3.2C4H9O.Al/c1-3(5)2-4(6)7;2*1-3-4(2)5;/h2H2,1H3,(H,6,7);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of di(butan-2-yloxy)alumanyl 3-oxobutanoate?
di(butan-2-yloxy)alumanyl 3-oxobutanoate has a molecular weight of 274.29 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yloxy)alumanyl 3-oxobutanoate is sourced from PubChem (CID 16705246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).