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
4.9691 2.1636 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 1.8524 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 0.7547 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -0.2996 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -0.0743 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 1.1087 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 -1.1988 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -2.4679 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -3.5879 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -3.5065 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -2.2885 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 -1.1388 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 0.0816 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 1.1966 0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 0.0566 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 1.2587 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 1.1133 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5208 1.8088 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 1.6117 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 2.9564 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 2.4012 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 0.2814 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 1.2118 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 -2.5402 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -4.5429 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -4.4013 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 -2.2352 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 2.0106 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 1.6939 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 0.4604 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5975 1.7616 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 2.4978 -1.1221 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