ethyl 2-acetyloxy-4-oxopent-2-enoate

C9H12O5 — CID 71406766

IUPACethyl 2-acetyloxy-4-oxopent-2-enoate
SMILESCCOC(=O)C(=CC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-4-13-9(12)8(5-6(2)10)14-7(3)11/h5H,4H2,1-3H3
InChIKeyIERNFDWRSKRTMQ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-acetyloxy-4-oxopent-2-enoate

ethyl 2-acetyloxy-4-oxopent-2-enoate (PubChem CID 71406766) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl 2-acetyloxy-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-4-oxopent-2-enoate
PubChem CID71406766
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethyl 2-acetyloxy-4-oxopent-2-enoate
SMILESCCOC(=O)C(=CC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-4-13-9(12)8(5-6(2)10)14-7(3)11/h5H,4H2,1-3H3
InChIKeyIERNFDWRSKRTMQ-UHFFFAOYSA-N
XLogP0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-acetyloxy-4-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 2-acetyloxy-4-oxopent-2-enoate?
The IUPAC name of ethyl 2-acetyloxy-4-oxopent-2-enoate (CID 71406766) is ethyl 2-acetyloxy-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 2-acetyloxy-4-oxopent-2-enoate?
The canonical SMILES for ethyl 2-acetyloxy-4-oxopent-2-enoate is CCOC(=O)C(=CC(C)=O)OC(C)=O.
What is the InChIKey of ethyl 2-acetyloxy-4-oxopent-2-enoate?
The InChIKey is IERNFDWRSKRTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-13-9(12)8(5-6(2)10)14-7(3)11/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyloxy-4-oxopent-2-enoate?
ethyl 2-acetyloxy-4-oxopent-2-enoate has a molecular weight of 200.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-4-oxopent-2-enoate is sourced from PubChem (CID 71406766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).