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
4.8476 0.7073 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 0.2241 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -1.0533 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -0.8829 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -0.3816 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -0.1208 1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 -0.2647 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -0.6403 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -0.5522 -3.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -0.0763 -3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 0.3035 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 0.2066 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3722 0.6267 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 0.6404 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 1.0977 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 1.5268 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 0.4167 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 0.0025 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 0.2051 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 1.6333 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.7885 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -1.8614 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4386 -1.4066 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -1.0051 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -0.8524 -4.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -0.0077 -4.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 0.6805 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 2.3619 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 1.8358 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 -0.0343 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9459 0.4276 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3078 -0.8082 2.3586 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