propyl 2-oxopropanoate

C6H10O3 — CID 523918

IUPACpropyl 2-oxopropanoate
SMILESCCCOC(=O)C(C)=O
InChIInChI=1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3-4H2,1-2H3
InChIKeyILPVOWZUBFRIAX-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.53
Rot. Bonds3

About propyl 2-oxopropanoate

propyl 2-oxopropanoate (PubChem CID 523918) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is propyl 2-oxopropanoate.

Molecular Properties

Compound Namepropyl 2-oxopropanoate
PubChem CID523918
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namepropyl 2-oxopropanoate
SMILESCCCOC(=O)C(C)=O
InChIInChI=1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3-4H2,1-2H3
InChIKeyILPVOWZUBFRIAX-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-oxopropanoate?
The IUPAC name of propyl 2-oxopropanoate (CID 523918) is propyl 2-oxopropanoate.
What is the SMILES notation for propyl 2-oxopropanoate?
The canonical SMILES for propyl 2-oxopropanoate is CCCOC(=O)C(C)=O.
What is the InChIKey of propyl 2-oxopropanoate?
The InChIKey is ILPVOWZUBFRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3-4H2,1-2H3.
What are the key properties of propyl 2-oxopropanoate?
propyl 2-oxopropanoate has a molecular weight of 130.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxopropanoate is sourced from PubChem (CID 523918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).