ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate

C9H14O4 — CID 15969247

IUPACethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)C(O)=C(C)C(=O)CC
InChIInChI=1S/C9H14O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h11H,4-5H2,1-3H3
InChIKeyGOEGWZDMDBHYSL-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.36
Rot. Bonds4

About ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate

ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate (PubChem CID 15969247) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate
PubChem CID15969247
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate
SMILESCCOC(=O)C(O)=C(C)C(=O)CC
InChIInChI=1S/C9H14O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h11H,4-5H2,1-3H3
InChIKeyGOEGWZDMDBHYSL-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3-methyl-4-oxohex-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-hydroxy-3-methyl-4-oxohex-2-enoate?
The IUPAC name of ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate (CID 15969247) is ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate.
What is the SMILES notation for ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate?
The canonical SMILES for ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate is CCOC(=O)C(O)=C(C)C(=O)CC.
What is the InChIKey of ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate?
The InChIKey is GOEGWZDMDBHYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(10)6(3)8(11)9(12)13-5-2/h11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate?
ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 15969247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).