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
5.2781 -0.1310 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 1.1265 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 1.5106 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 0.3015 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 0.3644 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 1.5098 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -0.8799 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 -2.0772 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -3.2738 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7380 -3.3558 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -2.2339 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -0.9730 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 0.2158 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3514 1.4005 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 0.0261 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 1.1396 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 1.9197 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7676 2.0642 -2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -0.9010 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3154 -0.3735 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 1.8968 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 2.0679 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 2.1569 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -1.9902 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2102 -4.2062 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -4.3315 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 -2.2451 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7860 1.8274 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 0.7988 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 2.3839 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 2.6325 -2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7497 1.6291 -1.8819 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