ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate

C16H20O3 — CID 132547329

IUPACethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)[C@@H](O)c1ccc(C)cc1
InChIInChI=1S/C16H20O3/c1-5-19-16(18)13(4)10-12(3)15(17)14-8-6-11(2)7-9-14/h6-9,15,17H,5H2,1-4H3/t10?,15-/m1/s1
InChIKeyGZBQBNSHUDGQEQ-GENIYJEYSA-N
MW260.33 g/mol
LogP3.08
Rot. Bonds4

About ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate

ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate (PubChem CID 132547329) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate.

Molecular Properties

Compound Nameethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate
PubChem CID132547329
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)[C@@H](O)c1ccc(C)cc1
InChIInChI=1S/C16H20O3/c1-5-19-16(18)13(4)10-12(3)15(17)14-8-6-11(2)7-9-14/h6-9,15,17H,5H2,1-4H3/t10?,15-/m1/s1
InChIKeyGZBQBNSHUDGQEQ-GENIYJEYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-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 2-diazo-3-hydroxy-3-(4-methylphenyl)propanoate
CID 102317416
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
CID 102481416
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
CID 15507734
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate?
The IUPAC name of ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate (CID 132547329) is ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate.
What is the SMILES notation for ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate?
The canonical SMILES for ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate is CCOC(=O)C(C)=C=C(C)[C@@H](O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate?
The InChIKey is GZBQBNSHUDGQEQ-GENIYJEYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-19-16(18)13(4)10-12(3)15(17)14-8-6-11(2)7-9-14/h6-9,15,17H,5H2,1-4H3/t10?,15-/m1/s1.
What are the key properties of ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate?
ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate has a molecular weight of 260.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate is sourced from PubChem (CID 132547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).