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
-4.3055 2.1753 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 0.8663 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -0.0173 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 -0.8516 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 -0.3022 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 0.9289 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 -1.2309 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 -2.6152 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -3.5424 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 -3.1585 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 -1.8171 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -0.8393 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 0.5460 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 1.5547 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 0.8265 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 2.1544 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 2.1347 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 1.0025 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 2.6275 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 2.8330 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 0.4113 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 0.6012 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 -0.6965 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -2.9294 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 -4.6111 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -3.9075 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 -1.4982 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 2.5938 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 2.7625 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 3.0458 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 0.9286 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 0.0243 0.0433 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