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
4.5881 1.0943 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 1.6881 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 1.2441 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 0.8347 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 0.3683 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 0.3867 0.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 -0.0436 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 0.0437 -2.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 -0.3367 -3.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 -0.8025 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2757 -0.8884 -3.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.4975 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 -0.6249 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -1.0683 -1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 -0.3234 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 -0.4701 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 -0.0474 2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 -0.9084 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 0.2555 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6300 1.3915 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 2.5262 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 0.3308 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 1.9774 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 0.4099 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 -0.2730 -4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -1.0868 -5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -1.2476 -3.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 0.2513 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6107 -1.4576 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 0.9620 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 -1.9110 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -0.6161 4.5744 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