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
4.9777 -0.3028 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 -0.0425 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 -1.0405 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -0.6467 1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 -0.3485 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -0.4635 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 0.0617 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 0.3012 -2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 0.6974 -3.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 0.8712 -3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 0.6424 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 0.2342 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 0.0157 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 -0.3328 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4050 0.2328 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 0.0407 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 0.3453 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 -0.5754 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 -1.2767 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 0.4418 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 0.9418 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -1.9719 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -1.3545 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 0.1642 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 0.8792 -4.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 1.1809 -4.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 0.7745 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 0.7110 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 -1.0269 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 1.3369 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -1.5571 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 -0.3046 0.9511 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