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
    4.4339    1.4399    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.1888    2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    1.8394    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    0.9248    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    0.0229   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.0821   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.9618   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -1.7492   -1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -2.7167   -2.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -2.9262   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -2.1842   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -1.1978   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.4294    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    0.4616    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.7401    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -0.0188    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    1.4219    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    2.0355    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    2.1229    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.9761    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.5101    3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.4069    2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.6135    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.6160   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -3.3272   -3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.7062   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -2.3451   -1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.4840    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.2212    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.9956    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.4929    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    3.0893   -0.0069 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