3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C9H16O4 — CID 12761464

IUPAC3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(5-7(10)11)8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyWEIVUQFKFVBQDY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds3

About 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 12761464) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID12761464
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(5-7(10)11)8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyWEIVUQFKFVBQDY-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 12761464) is 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is WEIVUQFKFVBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(5-7(10)11)8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 12761464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).