Monomers
Methyl (2E)-3-(4-methylphenyl)propenoate
Identifiers
IUPAC name
methyl 3-(4-methylphenyl)prop-2-enoate
InchI
InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3
InchI Key
WLJBRXRCJNSDHT-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
Isomeric SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.1812
H Bond Acceptors
2
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
25 25 0 0 0 0 0 0 0 0999 V2000
5.2414 0.4606 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 0.3585 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 0.9504 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 1.5955 -1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 0.7889 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 0.1000 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 -0.0957 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 0.4151 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 0.2050 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -0.5391 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 -1.0557 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -0.8525 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6548 -0.7985 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 0.8874 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 1.1286 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -0.5606 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 1.2444 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -0.3498 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9324 1.0075 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 0.6325 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 -1.6494 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 -1.2698 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -0.0919 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 -0.6648 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 -1.8465 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
10 13 1 0
12 7 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
6 18 1 0
8 19 1 0
9 20 1 0
11 21 1 0
12 22 1 0
13 23 1 0
13 24 1 0
13 25 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers