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
-3.6755 -0.6186 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 -0.3505 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 -1.3486 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 -0.8790 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.4698 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -0.5761 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 0.0015 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2619 0.0112 -2.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 0.4461 -3.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 0.8709 -3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 0.8570 -2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 0.4182 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 0.4209 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.0926 1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 0.8761 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 0.9283 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -0.3854 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -0.9314 2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2388 -1.5642 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 0.1152 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 0.6018 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -2.3086 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 -1.5566 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 -0.3201 -2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 0.4504 -4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 1.2087 -4.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 1.1753 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 1.2819 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 1.6683 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 -0.9174 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 -0.4379 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 -1.8940 2.7221 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