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

C8H14O4 — CID 4139107

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKeyPCOCFIOYWNCGBM-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.19
Rot. Bonds3

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

4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 4139107) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID4139107
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)
InChIKeyPCOCFIOYWNCGBM-UHFFFAOYSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 4139107) is 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is PCOCFIOYWNCGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 4139107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).