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
4.3982 1.4982 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 1.5321 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 1.8933 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3939 0.8873 -0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -0.3591 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -0.5989 -0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -1.4493 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 -2.6739 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 -3.7703 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 -3.6764 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 -2.5118 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 -1.3740 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -0.1836 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 0.8949 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -0.2485 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 0.8692 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 2.0558 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 2.5872 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 1.2329 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 1.7339 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 1.2867 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 2.8266 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 2.1678 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -2.7216 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -4.6634 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -4.5614 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -2.4742 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 0.5189 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 1.1562 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 2.5125 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 2.1546 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.4583 2.1118 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