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
5.1559 -0.4404 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 -0.3295 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 -0.9050 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 -1.5457 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -0.7566 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -0.0797 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 0.1125 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 -0.4028 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.1948 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 0.5314 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 1.0486 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 0.8445 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6575 0.7536 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 0.2650 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4350 -1.4608 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6670 -0.2315 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 -1.2130 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 0.3606 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -0.9693 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -0.5901 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 1.6277 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 1.2551 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 1.1898 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 1.3833 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.2528 0.0733 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