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
-5.8186 1.2885 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 0.6052 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 0.9264 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -0.1752 -0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 0.0673 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 1.1914 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -1.0059 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -2.2402 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -3.3179 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 -3.2461 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -2.0584 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 -0.9317 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 0.2771 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8313 1.3431 0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 0.2926 0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 1.4958 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8422 1.2240 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 1.9275 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 1.0685 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 2.0949 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -0.1935 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 1.7549 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 1.2929 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -2.3074 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -4.2314 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -4.0959 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -1.9454 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 2.3312 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 1.7118 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1844 0.4273 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 2.7072 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7701 1.7214 0.7590 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