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

C10H18O4 — CID 23555177

IUPAC3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H18O4/c1-9(2,3)14-8(13)10(4,5)6-7(11)12/h6H2,1-5H3,(H,11,12)
InChIKeyHJPDRTSDGCUAIO-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds3

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

3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 23555177) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID23555177
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H18O4/c1-9(2,3)14-8(13)10(4,5)6-7(11)12/h6H2,1-5H3,(H,11,12)
InChIKeyHJPDRTSDGCUAIO-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 23555177) is 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HJPDRTSDGCUAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(2,3)14-8(13)10(4,5)6-7(11)12/h6H2,1-5H3,(H,11,12).
What are the key properties of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 23555177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).