ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate

C15H18O3 — CID 101377284

IUPACethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-5-11-13(15(17)18-4-2)14(16)12-9-7-6-8-10-12/h3,5-11,14,16H,4H2,1-2H3/b5-3+,13-11+
InChIKeyZIYUZZREQQJJMX-SDGZKQAHSA-N
MW246.31 g/mol
LogP2.79
Rot. Bonds5

About ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate

ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate (PubChem CID 101377284) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
PubChem CID101377284
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-5-11-13(15(17)18-4-2)14(16)12-9-7-6-8-10-12/h3,5-11,14,16H,4H2,1-2H3/b5-3+,13-11+
InChIKeyZIYUZZREQQJJMX-SDGZKQAHSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate 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 (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 11709444
ethyl (E)-2-[hydroxy(phenyl)methyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 46868667
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate (CID 101377284) is ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate is C/C=C/C=C(/C(=O)OCC)C(O)c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate?
The InChIKey is ZIYUZZREQQJJMX-SDGZKQAHSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-5-11-13(15(17)18-4-2)14(16)12-9-7-6-8-10-12/h3,5-11,14,16H,4H2,1-2H3/b5-3+,13-11+.
What are the key properties of ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate?
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate has a molecular weight of 246.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate is sourced from PubChem (CID 101377284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).