methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate

C13H14O4 — CID 11107258

IUPACmethyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
SMILESCOC(=O)C(O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-8,12,15H,9H2,1H3/b8-7+
InChIKeyLJWUPYNWZLDBFB-BQYQJAHWSA-N
MW234.25 g/mol
LogP1.19
Rot. Bonds5

About methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate

methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate (PubChem CID 11107258) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
PubChem CID11107258
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
SMILESCOC(=O)C(O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-8,12,15H,9H2,1H3/b8-7+
InChIKeyLJWUPYNWZLDBFB-BQYQJAHWSA-N
XLogP1.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
CID 15255295
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
CID 54602474
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The IUPAC name of methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate (CID 11107258) is methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate is COC(=O)C(O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
The InChIKey is LJWUPYNWZLDBFB-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-8,12,15H,9H2,1H3/b8-7+.
What are the key properties of methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate?
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate has a molecular weight of 234.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate is sourced from PubChem (CID 11107258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).