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
4.4339 1.4399 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 1.1888 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 1.8394 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 0.9248 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 0.0229 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9813 0.0821 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -0.9618 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -1.7492 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 -2.7167 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1805 -2.9262 -2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -2.1842 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -1.1978 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -0.4294 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 0.4616 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -0.7401 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -0.0188 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 1.4219 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6190 2.0355 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 2.1229 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.9761 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 0.5101 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 2.4069 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 2.6135 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -1.6160 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 -3.3272 -3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -3.7062 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -2.3451 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 -0.4840 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 -0.2212 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 1.9956 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5477 1.4929 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 3.0893 -0.0069 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