3-acetyloxypropanoic acid

C5H8O4 — CID 12647151

IUPAC3-acetyloxypropanoic acid
SMILESCC(=O)OCCC(=O)O
InChIInChI=1S/C5H8O4/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyRFEXARYJXBYPLD-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.02
Rot. Bonds3

About 3-acetyloxypropanoic acid

3-acetyloxypropanoic acid (PubChem CID 12647151) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is 3-acetyloxypropanoic acid.

Molecular Properties

Compound Name3-acetyloxypropanoic acid
PubChem CID12647151
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name3-acetyloxypropanoic acid
SMILESCC(=O)OCCC(=O)O
InChIInChI=1S/C5H8O4/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyRFEXARYJXBYPLD-UHFFFAOYSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl Malonate
CID 7761
Ethyl 3-ethoxypropionate
CID 12989
3-Hydroxy-2,2-dimethylpropyl hydroxypivalate
CID 14218
Ethyl 3-hydroxypropanoate
CID 12870589
Monoethyl malonate
CID 70615
3-Ethoxypropionic acid
CID 61351
Propanoic acid, 3-methoxy-, ethyl ester
CID 82767
3-Methoxy-2,2-dimethylpropanoic acid
CID 3017506
3-Ethoxy-2,2-dimethyl-3-oxopropanoic acid
CID 231754
3-Methoxypropionic acid
CID 134442
2-Methyl-malonic acid monoethyl ester
CID 295972
3-(2-Carboxyethoxy)propanoic acid
CID 338576

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxypropanoic acid?
The IUPAC name of 3-acetyloxypropanoic acid (CID 12647151) is 3-acetyloxypropanoic acid.
What is the SMILES notation for 3-acetyloxypropanoic acid?
The canonical SMILES for 3-acetyloxypropanoic acid is CC(=O)OCCC(=O)O.
What is the InChIKey of 3-acetyloxypropanoic acid?
The InChIKey is RFEXARYJXBYPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 3-acetyloxypropanoic acid?
3-acetyloxypropanoic acid has a molecular weight of 132.12 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxypropanoic acid is sourced from PubChem (CID 12647151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).