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
5.1587 -1.2589 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -0.5907 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 0.6204 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 0.4846 -0.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 0.2472 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.1759 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 0.1139 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 0.2163 -2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 0.1030 -3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 -0.1250 -3.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -0.2327 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -0.1116 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 -0.2436 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 -0.1648 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -0.4778 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -0.6082 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 0.6053 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 1.2707 3.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 -2.1407 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9588 -0.9061 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -0.9283 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 1.5060 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 0.8855 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 0.3950 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.1834 -4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 -0.2138 -4.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -0.4111 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -1.4956 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3991 -0.8111 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 0.9772 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 2.1576 3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 0.9225 2.9900 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