ethyl 2-ethyl-3-oxopent-4-enoate

C9H14O3 — CID 25171483

IUPACethyl 2-ethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h5,7H,2,4,6H2,1,3H3
InChIKeyMTAFLADVBMMGAN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About ethyl 2-ethyl-3-oxopent-4-enoate

ethyl 2-ethyl-3-oxopent-4-enoate (PubChem CID 25171483) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-ethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-oxopent-4-enoate
PubChem CID25171483
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-ethyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h5,7H,2,4,6H2,1,3H3
InChIKeyMTAFLADVBMMGAN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-ethyl-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-oxopent-4-enoate?
The IUPAC name of ethyl 2-ethyl-3-oxopent-4-enoate (CID 25171483) is ethyl 2-ethyl-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2-ethyl-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2-ethyl-3-oxopent-4-enoate is C=CC(=O)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-3-oxopent-4-enoate?
The InChIKey is MTAFLADVBMMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h5,7H,2,4,6H2,1,3H3.
What are the key properties of ethyl 2-ethyl-3-oxopent-4-enoate?
ethyl 2-ethyl-3-oxopent-4-enoate 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 ethyl 2-ethyl-3-oxopent-4-enoate is sourced from PubChem (CID 25171483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).