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
5.0407 0.6670 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 1.5644 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 1.6051 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 0.5512 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 0.3262 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 1.1342 -1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 -0.7677 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -1.5569 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -2.6109 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1490 -2.9184 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 -2.1591 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7501 -1.0622 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -0.3291 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 0.6362 -0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 -0.7187 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -0.0354 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 1.3582 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 2.0300 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 0.6583 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 -0.0674 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 2.2990 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 1.4892 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 2.5846 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -1.2827 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -3.1897 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -3.7533 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 -2.3694 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -0.5985 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1776 -0.0579 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 1.9048 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 3.0616 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 1.6071 1.2709 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