4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid

C8H8O6 — CID 54168294

IUPAC4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid
SMILESCC(CC(=O)O)OC(=O)C#CC(=O)O
InChIInChI=1S/C8H8O6/c1-5(4-7(11)12)14-8(13)3-2-6(9)10/h5H,4H2,1H3,(H,9,10)(H,11,12)
InChIKeyOTFITUOBZFYJGS-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.52
Rot. Bonds3

About 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid

4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid (PubChem CID 54168294) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid.

Molecular Properties

Compound Name4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid
PubChem CID54168294
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid
SMILESCC(CC(=O)O)OC(=O)C#CC(=O)O
InChIInChI=1S/C8H8O6/c1-5(4-7(11)12)14-8(13)3-2-6(9)10/h5H,4H2,1H3,(H,9,10)(H,11,12)
InChIKeyOTFITUOBZFYJGS-UHFFFAOYSA-N
XLogP-0.52
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-carbonofluoridoyloxybutanoic acid
CID 130374957
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
(3S)-3-methoxybutanoic acid
CID 51374275
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
3-(2-oxoethenoxy)butanoic acid
CID 173327753
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
CID 58860174
3-ethoxybutanoic acid
CID 20508399
3-trimethylsilyloxybutanoic acid
CID 11008465
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid?
The IUPAC name of 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid (CID 54168294) is 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid.
What is the SMILES notation for 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid?
The canonical SMILES for 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid is CC(CC(=O)O)OC(=O)C#CC(=O)O.
What is the InChIKey of 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid?
The InChIKey is OTFITUOBZFYJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-5(4-7(11)12)14-8(13)3-2-6(9)10/h5H,4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid?
4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid has a molecular weight of 200.15 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxypropan-2-yloxy)-4-oxobut-2-ynoic acid is sourced from PubChem (CID 54168294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).