1-Acetoxy-3-hydroxy-acetone

C5H8O4 — CID 18702505

IUPAC(3-hydroxy-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)CO
InChIInChI=1S/C5H8O4/c1-4(7)9-3-5(8)2-6/h6H,2-3H2,1H3
InChIKeyHZGOSCXYXUNZRW-UHFFFAOYSA-N
MW132.11 g/mol
LogP-0.80
Rot. Bonds4

About 1-Acetoxy-3-hydroxy-acetone

1-Acetoxy-3-hydroxy-acetone (PubChem CID 18702505) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is (3-hydroxy-2-oxopropyl) acetate.

Molecular Properties

Compound Name1-Acetoxy-3-hydroxy-acetone
PubChem CID18702505
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name(3-hydroxy-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)CO
InChIInChI=1S/C5H8O4/c1-4(7)9-3-5(8)2-6/h6H,2-3H2,1H3
InChIKeyHZGOSCXYXUNZRW-UHFFFAOYSA-N
XLogP-0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity118

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diacetoxyacetone
CID 243418
1H-Indolo(3,2-c)quinoline-1,4(11H)-dione, 2,6-dimethyl-
CID 3071714
Glycerol pyruvate
CID 22168925
a-Acetoxypyruvic acid
CID 54040479
Butylen glycol pyruvate
CID 54210442
1-O-ethoxycarbonylmethylglycerol
CID 57225948
Methoxyacetyl-methane acetate
CID 59167143
Ethyl 3-hydroxy-2-oxopropanoate
CID 83852937
(1-Hydroxy-2-oxopropyl) acetate
CID 88012990
1-Butoxy-3-hydroxypropan-2-one
CID 88962189
(3-Hydroxy-2-oxobutyl) acetate
CID 129641978
5-Oxo-3-oxaheptanecarboxylic acid
CID 129798200

Frequently Asked Questions

What is the IUPAC name of 1-Acetoxy-3-hydroxy-acetone?
The IUPAC name of 1-Acetoxy-3-hydroxy-acetone (CID 18702505) is (3-hydroxy-2-oxopropyl) acetate.
What is the SMILES notation for 1-Acetoxy-3-hydroxy-acetone?
The canonical SMILES for 1-Acetoxy-3-hydroxy-acetone is CC(=O)OCC(=O)CO.
What is the InChIKey of 1-Acetoxy-3-hydroxy-acetone?
The InChIKey is HZGOSCXYXUNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-4(7)9-3-5(8)2-6/h6H,2-3H2,1H3.
What are the key properties of 1-Acetoxy-3-hydroxy-acetone?
1-Acetoxy-3-hydroxy-acetone has a molecular weight of 132.11 g/mol, XLogP of -0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Acetoxy-3-hydroxy-acetone is sourced from PubChem (CID 18702505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).