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
4.9468 1.8637 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 2.2643 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 1.8213 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 0.9019 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 0.3964 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.8102 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 -0.5414 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -0.9000 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 -1.7833 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 -2.3181 -2.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -2.0159 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -1.1031 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -0.7950 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 -0.0187 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 -1.4292 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9487 -1.1335 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 0.3076 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 1.0208 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9481 2.2366 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 1.1699 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 2.9793 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 2.6638 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 1.3086 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -0.4517 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -2.0579 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 -3.0232 -3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -2.4310 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 -1.4448 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8261 -1.7516 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 0.7504 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 2.0847 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 0.6191 2.9418 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