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
5.2953 1.5923 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 0.9520 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 1.2781 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 0.0935 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 0.0769 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 1.1715 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -1.1828 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -2.2924 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -3.4974 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -3.6725 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 -2.6092 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -1.3530 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -0.2800 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 -0.5805 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 1.0021 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 1.9262 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 2.0079 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 1.7015 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 2.3556 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3381 1.3869 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0969 0.1885 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 1.5419 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 2.0928 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 -2.1762 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -4.3193 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -4.6225 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -2.7305 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 2.9086 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 1.5615 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 2.3323 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3636 1.3684 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 1.7779 -1.0203 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