2,2-diacetyl-3-oxobutanoic acid;ethylalumane

C10H17AlO5 — CID 175226019

IUPAC2,2-diacetyl-3-oxobutanoic acid;ethylalumane
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)O.CC[AlH2]
InChIInChI=1S/C8H10O5.C2H5.Al.2H/c1-4(9)8(5(2)10,6(3)11)7(12)13;1-2;;;/h1-3H3,(H,12,13);1H2,2H3;;;
InChIKeyLOBDATBCVDSCHD-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.12
Rot. Bonds4

About 2,2-diacetyl-3-oxobutanoic acid;ethylalumane

2,2-diacetyl-3-oxobutanoic acid;ethylalumane (PubChem CID 175226019) has the molecular formula C10H17AlO5 and a molecular weight of 244.22 g/mol. Its IUPAC name is 2,2-diacetyl-3-oxobutanoic acid;ethylalumane.

Molecular Properties

Compound Name2,2-diacetyl-3-oxobutanoic acid;ethylalumane
PubChem CID175226019
Molecular FormulaC10H17AlO5
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name2,2-diacetyl-3-oxobutanoic acid;ethylalumane
SMILESCC(=O)C(C(C)=O)(C(C)=O)C(=O)O.CC[AlH2]
InChIInChI=1S/C8H10O5.C2H5.Al.2H/c1-4(9)8(5(2)10,6(3)11)7(12)13;1-2;;;/h1-3H3,(H,12,13);1H2,2H3;;;
InChIKeyLOBDATBCVDSCHD-UHFFFAOYSA-N
XLogP-0.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
CID 158102004
pentane-1,1,1-tricarboxylic acid
CID 19386814
3-butyl-3-hydroxyheptan-2-one
CID 11521205
2-butyl-2-methylhexanoic acid
CID 15930803
2-ethyl-2-fluoro-3-oxobutanoic acid
CID 87384982
2-acetyl-2-nitrohexanoic acid
CID 130366242
acetic acid;2,2-diethylbutanoic acid
CID 162011618
acetic acid;1-alumanylpropan-2-one
CID 175054344
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
acetic acid;iridium
CID 174174414
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-difluoroheptanoic acid
CID 14928309

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetyl-3-oxobutanoic acid;ethylalumane?
The IUPAC name of 2,2-diacetyl-3-oxobutanoic acid;ethylalumane (CID 175226019) is 2,2-diacetyl-3-oxobutanoic acid;ethylalumane.
What is the SMILES notation for 2,2-diacetyl-3-oxobutanoic acid;ethylalumane?
The canonical SMILES for 2,2-diacetyl-3-oxobutanoic acid;ethylalumane is CC(=O)C(C(C)=O)(C(C)=O)C(=O)O.CC[AlH2].
What is the InChIKey of 2,2-diacetyl-3-oxobutanoic acid;ethylalumane?
The InChIKey is LOBDATBCVDSCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5.C2H5.Al.2H/c1-4(9)8(5(2)10,6(3)11)7(12)13;1-2;;;/h1-3H3,(H,12,13);1H2,2H3;;;.
What are the key properties of 2,2-diacetyl-3-oxobutanoic acid;ethylalumane?
2,2-diacetyl-3-oxobutanoic acid;ethylalumane has a molecular weight of 244.22 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetyl-3-oxobutanoic acid;ethylalumane is sourced from PubChem (CID 175226019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).