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
-2.8328 0.6225 3.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 0.3424 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -1.0551 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 -1.0806 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 -0.6247 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -0.2181 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 -0.6640 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1810 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -1.2713 -3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -0.8451 -3.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -0.3414 -2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -0.2485 -1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 0.2876 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 0.4720 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 0.6900 -0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 1.2257 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 0.3059 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 0.6860 2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -0.1417 3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 1.6098 3.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 1.0817 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -1.7402 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 -1.3804 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -1.5119 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -1.6709 -4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -0.9414 -4.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 -0.0111 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 2.2095 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 1.3796 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.6663 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 1.6396 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 0.0164 3.1428 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