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
5.4862 -1.1295 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 -1.0494 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -1.2143 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 -0.0862 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.1803 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -1.2466 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 0.9213 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 2.0965 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 3.1934 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 3.1891 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 2.0725 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 0.9369 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -0.1829 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -1.2875 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -0.0490 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 -1.1022 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -1.5122 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9621 -1.4600 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 -1.3229 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5609 -1.0092 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 -0.8566 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -2.0638 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -1.4183 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 2.0637 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 4.0498 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 4.0456 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 2.0672 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 -1.9741 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -0.7541 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -1.8661 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 -1.7640 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -1.1070 -1.3134 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