Monomers
2-Propenoic acid, 3-phenyl-, methyl ester
Identifiers
IUPAC name
methyl 3-phenylprop-2-enoate
InchI
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3
InchI Key
CCRCUPLGCSFEDV-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccccc1
Canonical SMILES
COC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
COC(=O)C=CC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H10O2
Heavy Atom Count
12
Molecular Weight
162.188
Exact Molecular Weight
162.0681
Valence Electrons
62
Radical Electrons
0
tPSA
26.3
MolLogP
1.8728
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
22 22 0 0 0 0 0 0 0 0999 V2000
4.6031 1.5913 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 1.6682 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 0.4943 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 -0.5897 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 0.5472 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 -0.5643 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -0.5838 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -1.8154 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2005 -1.9413 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -0.7863 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 0.4330 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 0.5537 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9688 0.7620 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 1.3369 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0878 2.5041 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 1.5235 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -1.5152 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -2.7424 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 -2.9130 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 -0.8594 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 1.3443 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 1.5521 -0.0506 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
12 7 1 0
1 13 1 0
1 14 1 0
1 15 1 0
5 16 1 0
6 17 1 0
8 18 1 0
9 19 1 0
10 20 1 0
11 21 1 0
12 22 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers