diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate

C17H22O4 — CID 10957226

IUPACdiethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C)(C/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-12H,4-5,13H2,1-3H3/b12-9+
InChIKeyXBBFKCGLIWWNCA-FMIVXFBMSA-N
MW290.36 g/mol
LogP3.22
Rot. Bonds7

About diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate

diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate (PubChem CID 10957226) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
PubChem CID10957226
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namediethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C)(C/C=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-12H,4-5,13H2,1-3H3/b12-9+
InChIKeyXBBFKCGLIWWNCA-FMIVXFBMSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
CID 71380723
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate (CID 10957226) is diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate is CCOC(=O)C(C)(C/C=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The InChIKey is XBBFKCGLIWWNCA-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-12H,4-5,13H2,1-3H3/b12-9+.
What are the key properties of diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate?
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 10957226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).