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
5.1923 -0.8360 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 -1.0984 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -0.8901 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 0.0428 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -0.1687 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -1.2268 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 0.8514 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 1.9940 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 3.0198 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 2.9376 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 1.8411 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 0.7731 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -0.3486 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -1.3739 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -0.2779 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 -1.3147 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -0.9166 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 -1.6659 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0765 -0.4650 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -0.9733 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -1.4608 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0141 -0.4491 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 -1.8532 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 2.0625 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 3.8987 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 3.7278 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 1.7877 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 -1.2987 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 -2.3053 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 -0.0065 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3712 -2.5881 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7192 -1.4190 -0.2099 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