1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate

C8H12O6 — CID 175860868

IUPAC1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(=O)OC(O)CO
InChIInChI=1S/C8H12O6/c1-4(10)7(5(2)11)8(13)14-6(12)3-9/h6-7,9,12H,3H2,1-2H3
InChIKeyIESYRCDHDKXWIP-UHFFFAOYSA-N
MW204.18 g/mol
LogP-1.37
Rot. Bonds5

About 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate

1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate (PubChem CID 175860868) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate.

Molecular Properties

Compound Name1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate
PubChem CID175860868
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(=O)OC(O)CO
InChIInChI=1S/C8H12O6/c1-4(10)7(5(2)11)8(13)14-6(12)3-9/h6-7,9,12H,3H2,1-2H3
InChIKeyIESYRCDHDKXWIP-UHFFFAOYSA-N
XLogP-1.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate 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

CID 172758325
CID 172758325
1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
(3S,4R,5R)-3-aminooxy-4,5,6-trihydroxyhexan-2-one
CID 88612137
2,2-dimethylpropyl 2-acetyl-3-oxobutanoate;ethane-1,2-diol
CID 174423450
butyl 2-acetyl-3-oxobutanoate
CID 4571459
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881
6-O-(1,2-dihydroxyethyl) 1-O-methyl hexanedioate
CID 174628975
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3-acetylpentane-2,4-dione;hafnium
CID 87389102
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate?
The IUPAC name of 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate (CID 175860868) is 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate.
What is the SMILES notation for 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate?
The canonical SMILES for 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate is CC(=O)C(C(C)=O)C(=O)OC(O)CO.
What is the InChIKey of 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate?
The InChIKey is IESYRCDHDKXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-4(10)7(5(2)11)8(13)14-6(12)3-9/h6-7,9,12H,3H2,1-2H3.
What are the key properties of 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate?
1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate has a molecular weight of 204.18 g/mol, XLogP of -1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate is sourced from PubChem (CID 175860868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).