prop-2-enyl 2-oxopropanoate

C6H8O3 — CID 14790534

IUPACprop-2-enyl 2-oxopropanoate
SMILESC=CCOC(=O)C(C)=O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3
InChIKeyNDWDHIIYLRBODW-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds3

About prop-2-enyl 2-oxopropanoate

prop-2-enyl 2-oxopropanoate (PubChem CID 14790534) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is prop-2-enyl 2-oxopropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxopropanoate
PubChem CID14790534
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameprop-2-enyl 2-oxopropanoate
SMILESC=CCOC(=O)C(C)=O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3
InChIKeyNDWDHIIYLRBODW-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-oxopropanoate?
The IUPAC name of prop-2-enyl 2-oxopropanoate (CID 14790534) is prop-2-enyl 2-oxopropanoate.
What is the SMILES notation for prop-2-enyl 2-oxopropanoate?
The canonical SMILES for prop-2-enyl 2-oxopropanoate is C=CCOC(=O)C(C)=O.
What is the InChIKey of prop-2-enyl 2-oxopropanoate?
The InChIKey is NDWDHIIYLRBODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2-oxopropanoate?
prop-2-enyl 2-oxopropanoate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxopropanoate is sourced from PubChem (CID 14790534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).