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
-5.9795 1.2135 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 0.4252 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 0.9078 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 0.0334 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 0.1925 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 1.1492 1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -0.7656 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2330 -1.7845 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 -2.7289 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -2.6835 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -1.7089 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -0.7223 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 0.2662 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 1.2095 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 0.1540 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 1.0848 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.7007 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9339 1.5528 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6474 2.2115 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 0.9125 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 -0.5887 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 0.7782 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 1.9538 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -1.7792 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -3.4909 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -3.4416 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 -1.7024 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 2.1236 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 0.9556 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -0.2712 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 1.3098 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 2.5331 0.1712 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