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
-3.4825 2.1081 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9531 1.3301 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 1.7782 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 0.8875 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 0.5824 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.1807 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9805 -0.3498 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 -0.8975 -2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -1.7733 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 -2.1565 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 -1.6312 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -0.7316 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -0.2444 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 0.5531 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.6998 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 -0.2231 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 -0.8445 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6042 -0.0962 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 3.0542 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5857 1.7942 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 0.3998 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 2.8161 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 1.7979 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 -0.5961 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 -2.1992 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 -2.8713 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 -1.9219 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -0.4458 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 0.8832 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -1.9185 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.9832 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -0.5481 1.0847 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