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
5.1095 -0.8024 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -0.5671 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 0.1486 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 0.6097 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 0.3298 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 -0.1593 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -0.0228 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -0.5691 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6088 -0.4188 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 0.2786 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 0.8356 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 0.6665 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 0.3913 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 0.1242 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -1.0243 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4378 -1.6591 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 0.8902 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -0.7114 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -1.1110 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 -0.8520 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9087 1.3793 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 1.1274 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 1.3534 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -0.4903 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 0.2532 1.1151 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