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
5.3501 2.3645 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 2.0479 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 2.0647 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 0.7521 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.5605 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 1.5692 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -0.7515 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 -1.8020 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 -3.0764 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 -3.3190 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -2.3122 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -0.9933 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 -0.0079 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 1.1686 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -0.4196 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 0.5425 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1664 -0.1798 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 0.2115 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 2.6557 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4265 2.3397 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 1.7665 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 2.8276 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 2.2657 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.5633 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -3.8829 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -4.3297 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -2.5140 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 1.4144 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 0.8775 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 -1.0252 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 -0.3067 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 1.0546 -2.2447 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