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
4.6500 2.4856 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 2.4856 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 2.3909 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 1.2768 0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 -0.0154 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -0.1143 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -1.2400 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -2.4415 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -3.6587 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -3.7169 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -2.5461 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 -1.2715 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -0.1364 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 1.0300 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 -0.3471 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 0.8300 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 0.4774 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 0.8543 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 2.4153 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 2.5570 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 2.5545 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 2.4692 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 3.3069 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 -2.4490 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -4.5761 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -4.6967 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -2.6225 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 1.3716 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 1.3955 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 -0.0928 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3651 1.4250 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 0.5995 0.1505 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