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
4.6420 0.3464 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -0.0768 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -1.2066 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -0.9158 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -0.4445 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -0.3118 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -0.1543 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -0.3517 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -0.1151 3.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 0.3419 3.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 0.5421 2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 0.3053 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 0.5535 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 0.9826 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 0.4109 -1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 0.6974 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 -0.1177 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 0.4919 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 1.1993 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5536 -0.1049 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 0.4262 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -1.9959 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -1.7141 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 -0.7128 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -0.2870 4.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 0.5219 4.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 0.9095 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 1.7731 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 0.4560 -3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -1.1969 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 1.5643 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 -0.0571 -1.8138 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