(3,4-dihydroxy-1-oxobutan-2-yl) benzoate

C11H12O5 — CID 174516706

IUPAC(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
SMILESO=CC(OC(=O)c1ccccc1)C(O)CO
InChIInChI=1S/C11H12O5/c12-6-9(14)10(7-13)16-11(15)8-4-2-1-3-5-8/h1-5,7,9-10,12,14H,6H2
InChIKeyVZKNTFLYPQGIMJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP-0.24
Rot. Bonds5

About (3,4-dihydroxy-1-oxobutan-2-yl) benzoate

(3,4-dihydroxy-1-oxobutan-2-yl) benzoate (PubChem CID 174516706) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3,4-dihydroxy-1-oxobutan-2-yl) benzoate.

Molecular Properties

Compound Name(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
PubChem CID174516706
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
SMILESO=CC(OC(=O)c1ccccc1)C(O)CO
InChIInChI=1S/C11H12O5/c12-6-9(14)10(7-13)16-11(15)8-4-2-1-3-5-8/h1-5,7,9-10,12,14H,6H2
InChIKeyVZKNTFLYPQGIMJ-UHFFFAOYSA-N
XLogP-0.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,4-dihydroxy-1-oxobutan-2-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
[(2R,3S)-2-benzoyloxy-1-hydroxy-5-oxopentan-3-yl] benzoate
CID 54381762
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
CID 10766694
1,2-dihydroxybutyl benzoate
CID 140652937
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
[(2R,3S,4R,5S)-6-azido-3,4-dibenzoyloxy-5,6-dihydroxy-1-oxohexan-2-yl] benzoate
CID 174641728

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-1-oxobutan-2-yl) benzoate?
The IUPAC name of (3,4-dihydroxy-1-oxobutan-2-yl) benzoate (CID 174516706) is (3,4-dihydroxy-1-oxobutan-2-yl) benzoate.
What is the SMILES notation for (3,4-dihydroxy-1-oxobutan-2-yl) benzoate?
The canonical SMILES for (3,4-dihydroxy-1-oxobutan-2-yl) benzoate is O=CC(OC(=O)c1ccccc1)C(O)CO.
What is the InChIKey of (3,4-dihydroxy-1-oxobutan-2-yl) benzoate?
The InChIKey is VZKNTFLYPQGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-6-9(14)10(7-13)16-11(15)8-4-2-1-3-5-8/h1-5,7,9-10,12,14H,6H2.
What are the key properties of (3,4-dihydroxy-1-oxobutan-2-yl) benzoate?
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate has a molecular weight of 224.21 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-1-oxobutan-2-yl) benzoate is sourced from PubChem (CID 174516706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).