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
4.9401 0.5868 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.8468 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 0.5563 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -0.3599 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -0.0794 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 1.0263 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -1.0175 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 -2.2128 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -3.1520 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 -2.9561 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -1.7983 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -0.8045 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 0.3990 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 1.3965 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 0.4889 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 1.6278 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 1.3658 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 2.1671 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.1607 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 0.7860 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0406 1.2683 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 1.5403 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 0.1693 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -2.3534 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 -4.0802 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -3.6989 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 -1.6008 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 1.7073 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 2.5603 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 0.4864 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0113 3.0284 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5119 1.9458 -0.5641 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