3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid

C6H8O7 — CID 175128503

IUPAC3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)CO
InChIInChI=1S/C6H8O7/c7-2-5(11)13-6(12)3(8)1-4(9)10/h3,7-8H,1-2H2,(H,9,10)
InChIKeyDONYMNVULFMMSJ-UHFFFAOYSA-N
MW192.12 g/mol
LogP-2.12
Rot. Bonds4

About 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid

3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid (PubChem CID 175128503) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
PubChem CID175128503
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)CO
InChIInChI=1S/C6H8O7/c7-2-5(11)13-6(12)3(8)1-4(9)10/h3,7-8H,1-2H2,(H,9,10)
InChIKeyDONYMNVULFMMSJ-UHFFFAOYSA-N
XLogP-2.12
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxy-2-hydroxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid;ethene
CID 87593463
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
(2-aminoacetyl) 2,3-dihydroxypropanoate
CID 163363613
3-hydroxy-4-oxo-4-[2-[4-(prop-2-enylamino)phenyl]acetyl]oxybutanoic acid
CID 86737896
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836
2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134
4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
CID 88836060
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-hydroxybutanedioic acid
CID 173189047

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid (CID 175128503) is 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid is O=C(O)CC(O)C(=O)OC(=O)CO.
What is the InChIKey of 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid?
The InChIKey is DONYMNVULFMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7/c7-2-5(11)13-6(12)3(8)1-4(9)10/h3,7-8H,1-2H2,(H,9,10).
What are the key properties of 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid?
3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid has a molecular weight of 192.12 g/mol, XLogP of -2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-hydroxyacetyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 175128503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).