diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate

C17H20O5 — CID 102207032

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

About diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate

diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate (PubChem CID 102207032) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate.

Molecular Properties

Compound Namediethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
PubChem CID102207032
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namediethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
SMILESCCOC(=O)C(=C(/C)O)/C(=C\c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H20O5/c1-4-21-16(19)14(11-13-9-7-6-8-10-13)15(12(3)18)17(20)22-5-2/h6-11,18H,4-5H2,1-3H3/b14-11+,15-12-
InChIKeyMRSASRMNVDMYNL-ADBGAXBCSA-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

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ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
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diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
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ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
CID 174971143
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate?
The IUPAC name of diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate (CID 102207032) is diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate.
What is the SMILES notation for diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate?
The canonical SMILES for diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate is CCOC(=O)C(=C(/C)O)/C(=C\c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate?
The InChIKey is MRSASRMNVDMYNL-ADBGAXBCSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-21-16(19)14(11-13-9-7-6-8-10-13)15(12(3)18)17(20)22-5-2/h6-11,18H,4-5H2,1-3H3/b14-11+,15-12-.
What are the key properties of diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate?
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate 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 (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate is sourced from PubChem (CID 102207032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).