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
4.5243 0.6863 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 0.5296 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -0.4434 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 -1.2019 1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -0.6319 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 0.1527 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 0.0448 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 0.9136 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 0.8166 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -0.1570 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 -1.0341 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -0.9087 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 -0.0718 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8827 0.5610 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 1.7234 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 -1.4185 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7978 0.9300 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 1.6674 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8614 1.4946 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.2461 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -1.7827 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -1.6240 0.9627 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