diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate

C17H20O5 — CID 101444600

IUPACdiethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
SMILESCCOC(=O)/C=C(C(/C(=O)OCC)=C(/C)O)\c1ccccc1
InChIInChI=1S/C17H20O5/c1-4-21-15(19)11-14(13-9-7-6-8-10-13)16(12(3)18)17(20)22-5-2/h6-11,18H,4-5H2,1-3H3/b14-11+,16-12+
InChIKeyPENPRPJGRZUWLL-MHMBTURYSA-N
MW304.34 g/mol
LogP3.03
Rot. Bonds6

About diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate

diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate (PubChem CID 101444600) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate.

Molecular Properties

Compound Namediethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
PubChem CID101444600
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namediethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
SMILESCCOC(=O)/C=C(C(/C(=O)OCC)=C(/C)O)\c1ccccc1
InChIInChI=1S/C17H20O5/c1-4-21-15(19)11-14(13-9-7-6-8-10-13)16(12(3)18)17(20)22-5-2/h6-11,18H,4-5H2,1-3H3/b14-11+,16-12+
InChIKeyPENPRPJGRZUWLL-MHMBTURYSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445

Frequently Asked Questions

What is the IUPAC name of diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate?
The IUPAC name of diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate (CID 101444600) is diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate.
What is the SMILES notation for diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate?
The canonical SMILES for diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate is CCOC(=O)/C=C(C(/C(=O)OCC)=C(/C)O)\c1ccccc1.
What is the InChIKey of diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate?
The InChIKey is PENPRPJGRZUWLL-MHMBTURYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-21-15(19)11-14(13-9-7-6-8-10-13)16(12(3)18)17(20)22-5-2/h6-11,18H,4-5H2,1-3H3/b14-11+,16-12+.
What are the key properties of diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate?
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate has a molecular weight of 304.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate is sourced from PubChem (CID 101444600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).