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
-5.1762 2.7295 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7046 1.7195 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 1.6449 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 0.4482 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 0.2256 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7847 1.1085 -0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.9832 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 -1.8757 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -3.0281 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -3.3497 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1064 -2.4715 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -1.2780 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -0.4574 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 0.6184 -1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -0.9200 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8311 -0.1677 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 1.1737 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 1.5344 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2106 2.8081 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 3.5140 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 0.9284 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 2.4992 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 1.6139 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -1.6304 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -3.7365 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -4.2691 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -2.7612 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -0.7933 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -0.0842 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 1.8918 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.8306 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 2.5173 -0.1711 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