2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane

C9H17AlO5 — CID 175090466

IUPAC2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
SMILESCC(=O)C(OC(C)C)(C(C)=O)C(=O)O.[AlH3]
InChIInChI=1S/C9H14O5.Al.3H/c1-5(2)14-9(6(3)10,7(4)11)8(12)13;;;;/h5H,1-4H3,(H,12,13);;;;
InChIKeyNCVXJNFAEGXPCQ-UHFFFAOYSA-N
MW232.21 g/mol
LogP-0.77
Rot. Bonds5

About 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane

2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane (PubChem CID 175090466) has the molecular formula C9H17AlO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane.

Molecular Properties

Compound Name2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
PubChem CID175090466
Molecular FormulaC9H17AlO5
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane
SMILESCC(=O)C(OC(C)C)(C(C)=O)C(=O)O.[AlH3]
InChIInChI=1S/C9H14O5.Al.3H/c1-5(2)14-9(6(3)10,7(4)11)8(12)13;;;;/h5H,1-4H3,(H,12,13);;;;
InChIKeyNCVXJNFAEGXPCQ-UHFFFAOYSA-N
XLogP-0.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.77
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

propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
CID 175257909
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834
3-acetyl-3-butan-2-yloxy-2,4-dioxopentanoic acid
CID 151479834
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane
CID 174256381
methoxymethanetricarboxylic acid
CID 18424768
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
2-acetyl-2-amino-3-methylbutanoic acid
CID 18917748
5-(2,4-dimethyl-4-propan-2-yloxypentan-2-yl)oxy-4,5-dioxopentanoic acid
CID 167276105
[2-acetyl-3-oxo-1,1-di(propan-2-yloxy)butyl] acetate
CID 158728455
alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
CID 175257771
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
carbonic acid;2-propan-2-yloxypropane
CID 158018053

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane?
The IUPAC name of 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane (CID 175090466) is 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane.
What is the SMILES notation for 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane?
The canonical SMILES for 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane is CC(=O)C(OC(C)C)(C(C)=O)C(=O)O.[AlH3].
What is the InChIKey of 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane?
The InChIKey is NCVXJNFAEGXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5.Al.3H/c1-5(2)14-9(6(3)10,7(4)11)8(12)13;;;;/h5H,1-4H3,(H,12,13);;;;.
What are the key properties of 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane?
2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane has a molecular weight of 232.21 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxo-2-propan-2-yloxybutanoic acid;alumane is sourced from PubChem (CID 175090466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).