(113C)prop-2-enyl 2-oxopropanoate

C6H8O3 — CID 175750558

IUPAC(113C)prop-2-enyl 2-oxopropanoate
SMILESC=C[13CH2]OC(=O)C(C)=O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3/i4+1
InChIKeyNDWDHIIYLRBODW-AZXPZELESA-N
MW129.12 g/mol
LogP0.30
Rot. Bonds3

About (113C)prop-2-enyl 2-oxopropanoate

(113C)prop-2-enyl 2-oxopropanoate (PubChem CID 175750558) has the molecular formula C6H8O3 and a molecular weight of 129.12 g/mol. Its IUPAC name is (113C)prop-2-enyl 2-oxopropanoate.

Molecular Properties

Compound Name(113C)prop-2-enyl 2-oxopropanoate
PubChem CID175750558
Molecular FormulaC6H8O3
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name(113C)prop-2-enyl 2-oxopropanoate
SMILESC=C[13CH2]OC(=O)C(C)=O
InChIInChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3/i4+1
InChIKeyNDWDHIIYLRBODW-AZXPZELESA-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 ≤ 500129.12
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 (113C)prop-2-enyl 2-oxopropanoate?
The IUPAC name of (113C)prop-2-enyl 2-oxopropanoate (CID 175750558) is (113C)prop-2-enyl 2-oxopropanoate.
What is the SMILES notation for (113C)prop-2-enyl 2-oxopropanoate?
The canonical SMILES for (113C)prop-2-enyl 2-oxopropanoate is C=C[13CH2]OC(=O)C(C)=O.
What is the InChIKey of (113C)prop-2-enyl 2-oxopropanoate?
The InChIKey is NDWDHIIYLRBODW-AZXPZELESA-N. The full InChI is InChI=1S/C6H8O3/c1-3-4-9-6(8)5(2)7/h3H,1,4H2,2H3/i4+1.
What are the key properties of (113C)prop-2-enyl 2-oxopropanoate?
(113C)prop-2-enyl 2-oxopropanoate has a molecular weight of 129.12 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 (113C)prop-2-enyl 2-oxopropanoate is sourced from PubChem (CID 175750558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).