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
-5.0882 -2.1416 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 -1.3969 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 -1.4964 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -0.2400 0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -0.1379 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 -1.1976 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 1.1525 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 2.2253 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 3.4741 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 3.6925 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 2.6991 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 1.4136 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 0.3941 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 -0.7929 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 0.7053 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 -0.2879 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -1.4276 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -2.6723 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -2.8453 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 -2.0612 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -0.7166 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -2.2260 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -1.8308 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 2.0386 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 4.2993 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 4.6883 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 2.8467 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -0.6896 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 0.1595 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -1.2293 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -2.9121 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -3.4870 0.1483 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