ethyl (Z)-3-methoxy-5-oxopent-2-enoate

C8H12O4 — CID 24972228

IUPACethyl (Z)-3-methoxy-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C(/CC=O)OC
InChIInChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h5-6H,3-4H2,1-2H3/b7-6-
InChIKeyUGDXDGAHGLZHAB-SREVYHEPSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds5

About ethyl (Z)-3-methoxy-5-oxopent-2-enoate

ethyl (Z)-3-methoxy-5-oxopent-2-enoate (PubChem CID 24972228) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (Z)-3-methoxy-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-methoxy-5-oxopent-2-enoate
PubChem CID24972228
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl (Z)-3-methoxy-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C(/CC=O)OC
InChIInChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h5-6H,3-4H2,1-2H3/b7-6-
InChIKeyUGDXDGAHGLZHAB-SREVYHEPSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-methoxy-5-oxopent-2-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 (Z)-3-methoxy-5-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-3-methoxy-5-oxopent-2-enoate (CID 24972228) is ethyl (Z)-3-methoxy-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-methoxy-5-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-3-methoxy-5-oxopent-2-enoate is CCOC(=O)/C=C(/CC=O)OC.
What is the InChIKey of ethyl (Z)-3-methoxy-5-oxopent-2-enoate?
The InChIKey is UGDXDGAHGLZHAB-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-12-8(10)6-7(11-2)4-5-9/h5-6H,3-4H2,1-2H3/b7-6-.
What are the key properties of ethyl (Z)-3-methoxy-5-oxopent-2-enoate?
ethyl (Z)-3-methoxy-5-oxopent-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-methoxy-5-oxopent-2-enoate is sourced from PubChem (CID 24972228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).