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
4.4252 0.8602 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 0.6382 0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.2124 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 -0.7357 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 -0.4509 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 0.1265 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -0.0676 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -0.8714 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 -1.0048 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 -0.3351 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 0.4597 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 0.5855 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 1.8991 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 0.6084 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 0.1653 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -1.1036 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 0.7774 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -1.4079 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 -1.6499 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -0.4874 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 0.9734 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 1.2329 1.9109 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