diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate

C19H26O5 — CID 132540269

IUPACdiethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C/C(C)=C/CO)c1ccccc1
InChIInChI=1S/C19H26O5/c1-4-23-18(21)17(19(22)24-5-2)16(13-14(3)11-12-20)15-9-7-6-8-10-15/h6-11,16-17,20H,4-5,12-13H2,1-3H3/b14-11+/t16-/m1/s1
InChIKeyUATAPNSJEGSKKN-WSYSLRRZSA-N
MW334.41 g/mol
LogP2.84
Rot. Bonds9

About diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate

diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate (PubChem CID 132540269) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
PubChem CID132540269
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namediethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C/C(C)=C/CO)c1ccccc1
InChIInChI=1S/C19H26O5/c1-4-23-18(21)17(19(22)24-5-2)16(13-14(3)11-12-20)15-9-7-6-8-10-15/h6-11,16-17,20H,4-5,12-13H2,1-3H3/b14-11+/t16-/m1/s1
InChIKeyUATAPNSJEGSKKN-WSYSLRRZSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate 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

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241585
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate (CID 132540269) is diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C/C(C)=C/CO)c1ccccc1.
What is the InChIKey of diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate?
The InChIKey is UATAPNSJEGSKKN-WSYSLRRZSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-23-18(21)17(19(22)24-5-2)16(13-14(3)11-12-20)15-9-7-6-8-10-15/h6-11,16-17,20H,4-5,12-13H2,1-3H3/b14-11+/t16-/m1/s1.
What are the key properties of diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate?
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate has a molecular weight of 334.41 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate is sourced from PubChem (CID 132540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).