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
4.3363 -2.1615 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 -0.8765 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 0.1279 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 0.9559 0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 0.3972 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 -0.8287 0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 1.2708 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 2.6510 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 3.5424 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 3.1515 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 1.8194 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 0.8692 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -0.5268 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 -1.5189 0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -0.8476 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -2.1903 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 -2.2093 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 -1.0991 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 -2.4912 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -2.9399 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4579 -0.5664 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0621 0.8396 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -0.3821 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 2.9669 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 4.6012 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 3.8732 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 1.4323 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -2.7989 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 -2.6597 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -3.1568 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -1.1158 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 -0.1289 -0.1399 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