Monomers

Diallyl phthalate

Identifiers

IUPAC name
bis(prop-2-enyl) benzene-1,2-dicarboxylate
InchI
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
InchI Key
QUDWYFHPNIMBFC-UHFFFAOYSA-N
SMILES
C=CCOC(=O)c1ccccc1C(=O)OCC=C
Canonical SMILES
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
Isomeric SMILES
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C14H14O4
Heavy Atom Count
18
Molecular Weight
246.262
Exact Molecular Weight
246.0892
Valence Electrons
94
Radical Electrons
0
tPSA
52.6
MolLogP
2.3722
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.3105    2.8612   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169    1.6390   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.0871    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.0742    0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -0.0258    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    1.0648   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -1.2394    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -2.4033    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -3.6078    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -3.6686    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.5670    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -1.3283   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -0.1966   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.9556   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.4107   -0.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6162   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    1.7107   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.8586    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.4921   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    3.3174   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    1.0310   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    0.7443    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.8288    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -2.3668    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -4.5189    1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -4.6367    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.6243   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.9881   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915    0.1414   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    2.5249   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    2.7081    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    1.0991    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 12  7  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 16 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers