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
-3.4065 1.6145 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 1.2224 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.0161 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 -0.8594 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -0.4946 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0009 0.6362 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -1.4127 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -2.6766 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -3.5950 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -3.3227 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 -2.1001 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 -1.0960 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 0.1635 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 0.2593 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 1.2777 -0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 2.4139 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 1.9945 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2515 2.1125 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 2.5751 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 1.1003 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 1.8744 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 -0.5875 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 0.2738 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -2.8770 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 -4.5632 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 -4.0376 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -1.8318 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 2.9040 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 3.1210 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 1.5837 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 1.8204 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 2.5231 -0.1259 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