ethyl 2-methylidene-4-oxopentanoate

C8H12O3 — CID 643168

IUPACethyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h2,4-5H2,1,3H3
InChIKeyFMYJZWPDDWGBQX-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-methylidene-4-oxopentanoate

ethyl 2-methylidene-4-oxopentanoate (PubChem CID 643168) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-oxopentanoate
PubChem CID643168
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h2,4-5H2,1,3H3
InChIKeyFMYJZWPDDWGBQX-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-methylidene-4-oxopentanoate?
The IUPAC name of ethyl 2-methylidene-4-oxopentanoate (CID 643168) is ethyl 2-methylidene-4-oxopentanoate.
What is the SMILES notation for ethyl 2-methylidene-4-oxopentanoate?
The canonical SMILES for ethyl 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-oxopentanoate?
The InChIKey is FMYJZWPDDWGBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-11-8(10)6(2)5-7(3)9/h2,4-5H2,1,3H3.
What are the key properties of ethyl 2-methylidene-4-oxopentanoate?
ethyl 2-methylidene-4-oxopentanoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 643168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).