prop-2-enyl 2-ethyl-3-oxobutanoate

C9H14O3 — CID 14360040

IUPACprop-2-enyl 2-ethyl-3-oxobutanoate
SMILESC=CCOC(=O)C(CC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-6-12-9(11)8(5-2)7(3)10/h4,8H,1,5-6H2,2-3H3
InChIKeySTWPQENVLBLPDB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About prop-2-enyl 2-ethyl-3-oxobutanoate

prop-2-enyl 2-ethyl-3-oxobutanoate (PubChem CID 14360040) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is prop-2-enyl 2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-ethyl-3-oxobutanoate
PubChem CID14360040
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameprop-2-enyl 2-ethyl-3-oxobutanoate
SMILESC=CCOC(=O)C(CC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-6-12-9(11)8(5-2)7(3)10/h4,8H,1,5-6H2,2-3H3
InChIKeySTWPQENVLBLPDB-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethyl-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-ethyl-3-oxobutanoate (CID 14360040) is prop-2-enyl 2-ethyl-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-ethyl-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-ethyl-3-oxobutanoate is C=CCOC(=O)C(CC)C(C)=O.
What is the InChIKey of prop-2-enyl 2-ethyl-3-oxobutanoate?
The InChIKey is STWPQENVLBLPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-12-9(11)8(5-2)7(3)10/h4,8H,1,5-6H2,2-3H3.
What are the key properties of prop-2-enyl 2-ethyl-3-oxobutanoate?
prop-2-enyl 2-ethyl-3-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 14360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).