alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid

C10H21AlO4 — CID 175257771

IUPACalumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
SMILESCCC(OCC(C)C)(C(C)=O)C(=O)O.[AlH3]
InChIInChI=1S/C10H18O4.Al.3H/c1-5-10(8(4)11,9(12)13)14-6-7(2)3;;;;/h7H,5-6H2,1-4H3,(H,12,13);;;;
InChIKeyDVIHKPPKZGVJKM-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.30
Rot. Bonds6

About alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid

alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid (PubChem CID 175257771) has the molecular formula C10H21AlO4 and a molecular weight of 232.26 g/mol. Its IUPAC name is alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Namealumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
PubChem CID175257771
Molecular FormulaC10H21AlO4
Molecular Weight232.26 g/mol
Exact Mass232.13
IUPAC Namealumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid
SMILESCCC(OCC(C)C)(C(C)=O)C(=O)O.[AlH3]
InChIInChI=1S/C10H18O4.Al.3H/c1-5-10(8(4)11,9(12)13)14-6-7(2)3;;;;/h7H,5-6H2,1-4H3,(H,12,13);;;;
InChIKeyDVIHKPPKZGVJKM-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-2-propylpentanoic acid
CID 114989176
(2R)-2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 97052188
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
3-ethyl-3-(2-methylpropoxy)pentane
CID 123413367
ethyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 6420926
methyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 174889693
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
2-methyl-2-(2-methylpropoxy)propanamide
CID 137483152
2-ethyl-2-methyl-4-(2-methylpropoxy)butanoic acid
CID 106454883
(2R)-2-methoxycarbonyl-2-(methoxymethoxy)butanoic acid
CID 131850045
2-ethyl-3-methyl-2-propan-2-ylpentanoic acid
CID 139619790
alumane;2,2-di(propan-2-yloxy)butanoic acid
CID 174388834

Frequently Asked Questions

What is the IUPAC name of alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid?
The IUPAC name of alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid (CID 175257771) is alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid.
What is the SMILES notation for alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid?
The canonical SMILES for alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid is CCC(OCC(C)C)(C(C)=O)C(=O)O.[AlH3].
What is the InChIKey of alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid?
The InChIKey is DVIHKPPKZGVJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.Al.3H/c1-5-10(8(4)11,9(12)13)14-6-7(2)3;;;;/h7H,5-6H2,1-4H3,(H,12,13);;;;.
What are the key properties of alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid?
alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid has a molecular weight of 232.26 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;2-ethyl-2-(2-methylpropoxy)-3-oxobutanoic acid is sourced from PubChem (CID 175257771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).