ethyl 3-acetyl-2-methylidene-4-oxopentanoate

C10H14O4 — CID 59582153

IUPACethyl 3-acetyl-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H14O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h9H,2,5H2,1,3-4H3
InChIKeyLFGXZMYFKBZTNS-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds5

About ethyl 3-acetyl-2-methylidene-4-oxopentanoate

ethyl 3-acetyl-2-methylidene-4-oxopentanoate (PubChem CID 59582153) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-acetyl-2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-acetyl-2-methylidene-4-oxopentanoate
PubChem CID59582153
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 3-acetyl-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H14O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h9H,2,5H2,1,3-4H3
InChIKeyLFGXZMYFKBZTNS-UHFFFAOYSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2-methylidene-4-oxopentanoate?
The IUPAC name of ethyl 3-acetyl-2-methylidene-4-oxopentanoate (CID 59582153) is ethyl 3-acetyl-2-methylidene-4-oxopentanoate.
What is the SMILES notation for ethyl 3-acetyl-2-methylidene-4-oxopentanoate?
The canonical SMILES for ethyl 3-acetyl-2-methylidene-4-oxopentanoate is C=C(C(=O)OCC)C(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 3-acetyl-2-methylidene-4-oxopentanoate?
The InChIKey is LFGXZMYFKBZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-14-10(13)6(2)9(7(3)11)8(4)12/h9H,2,5H2,1,3-4H3.
What are the key properties of ethyl 3-acetyl-2-methylidene-4-oxopentanoate?
ethyl 3-acetyl-2-methylidene-4-oxopentanoate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2-methylidene-4-oxopentanoate is sourced from PubChem (CID 59582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).