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
4.8380 -1.7776 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -1.8859 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -1.8469 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -0.7479 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -0.6595 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 -1.6053 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 0.5057 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 1.4791 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 2.6087 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 2.8335 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 1.9011 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 0.7327 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -0.2118 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0259 -1.2883 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 0.1212 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -0.7597 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9204 -0.2235 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 0.9327 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7840 -1.6627 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -1.7970 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -1.9981 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -2.8021 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7240 -1.6937 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 1.3235 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 3.3577 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 3.7369 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 2.0313 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -0.9733 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -1.7222 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -0.7714 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1957 1.3744 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 1.4884 -0.0849 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