diethyl 2-(1-phenylethenyl)pent-2-enedioate

C17H20O4 — CID 71383381

IUPACdiethyl 2-(1-phenylethenyl)pent-2-enedioate
SMILESC=C(C(=CCC(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-11H,3-5,12H2,1-2H3
InChIKeyAXECXTVDMSHSPF-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.14
Rot. Bonds7

About diethyl 2-(1-phenylethenyl)pent-2-enedioate

diethyl 2-(1-phenylethenyl)pent-2-enedioate (PubChem CID 71383381) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is diethyl 2-(1-phenylethenyl)pent-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(1-phenylethenyl)pent-2-enedioate
PubChem CID71383381
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namediethyl 2-(1-phenylethenyl)pent-2-enedioate
SMILESC=C(C(=CCC(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-11H,3-5,12H2,1-2H3
InChIKeyAXECXTVDMSHSPF-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-phenylpent-2-enoate
CID 148550128
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-oxo-2-phenylacetate
CID 15349
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-phenylethenyl)pent-2-enedioate?
The IUPAC name of diethyl 2-(1-phenylethenyl)pent-2-enedioate (CID 71383381) is diethyl 2-(1-phenylethenyl)pent-2-enedioate.
What is the SMILES notation for diethyl 2-(1-phenylethenyl)pent-2-enedioate?
The canonical SMILES for diethyl 2-(1-phenylethenyl)pent-2-enedioate is C=C(C(=CCC(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(1-phenylethenyl)pent-2-enedioate?
The InChIKey is AXECXTVDMSHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-20-16(18)12-11-15(17(19)21-5-2)13(3)14-9-7-6-8-10-14/h6-11H,3-5,12H2,1-2H3.
What are the key properties of diethyl 2-(1-phenylethenyl)pent-2-enedioate?
diethyl 2-(1-phenylethenyl)pent-2-enedioate has a molecular weight of 288.34 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-phenylethenyl)pent-2-enedioate is sourced from PubChem (CID 71383381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).