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
5.0210 0.4969 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 1.4816 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 1.5519 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 0.4429 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 0.2178 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 1.0998 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 -0.9351 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -1.7910 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1569 -2.9193 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -3.2147 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 -2.3945 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 -1.2407 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -0.4392 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 -0.8444 0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 0.7190 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 1.4162 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 1.8717 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 1.4888 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 0.4130 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -0.2943 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 2.2556 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 2.4853 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 1.6590 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -1.5526 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 -3.5987 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -4.1115 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -2.6337 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 0.8375 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 2.3279 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 2.5452 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 1.8439 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5799 0.8157 -0.6341 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