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
2.8712 3.2047 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 2.0000 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.0623 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.1432 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -0.1353 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 1.0063 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -1.4005 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -2.5866 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 -3.8250 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -3.9320 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.7970 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 -1.5141 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -0.3666 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 0.8262 -0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8582 -0.6289 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 0.4398 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 1.4081 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 2.6722 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 3.8888 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 3.5006 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 1.6477 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 0.7548 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 1.5216 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -2.4734 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 -4.7402 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -4.8970 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -2.8876 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 0.9204 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 0.0108 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 1.0278 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8589 3.3236 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 3.1115 0.0730 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