2-oxopropyl 2-methylidene-4-oxopentanoate

C9H12O4 — CID 57312417

IUPAC2-oxopropyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC(C)=O
InChIInChI=1S/C9H12O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h1,4-5H2,2-3H3
InChIKeyXWYKFXMYJGDDPM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds5

About 2-oxopropyl 2-methylidene-4-oxopentanoate

2-oxopropyl 2-methylidene-4-oxopentanoate (PubChem CID 57312417) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-oxopropyl 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Name2-oxopropyl 2-methylidene-4-oxopentanoate
PubChem CID57312417
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-oxopropyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC(C)=O
InChIInChI=1S/C9H12O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h1,4-5H2,2-3H3
InChIKeyXWYKFXMYJGDDPM-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-methylidene-4-oxopentanoate?
The IUPAC name of 2-oxopropyl 2-methylidene-4-oxopentanoate (CID 57312417) is 2-oxopropyl 2-methylidene-4-oxopentanoate.
What is the SMILES notation for 2-oxopropyl 2-methylidene-4-oxopentanoate?
The canonical SMILES for 2-oxopropyl 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 2-methylidene-4-oxopentanoate?
The InChIKey is XWYKFXMYJGDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(4-7(2)10)9(12)13-5-8(3)11/h1,4-5H2,2-3H3.
What are the key properties of 2-oxopropyl 2-methylidene-4-oxopentanoate?
2-oxopropyl 2-methylidene-4-oxopentanoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 57312417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).