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
5.6200 0.1878 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 0.5674 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 -0.2193 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 -1.3121 0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 0.1599 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -0.6264 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5593 -0.3349 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.8044 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 1.0693 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 0.1833 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -0.9768 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -1.2224 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 0.4509 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 -0.8726 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 0.7979 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 0.5107 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 1.0856 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -1.5788 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 1.5434 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 1.9801 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 -1.6793 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1749 -2.1424 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 0.3514 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 1.5144 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -0.2416 0.7672 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