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
4.5461 0.1932 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 0.1727 -0.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 -0.3487 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 -0.7982 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 -0.3813 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 0.0716 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 0.0452 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 -0.4496 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 -0.4481 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 0.0760 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3685 0.5863 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 0.5639 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -0.8505 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 0.7324 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 0.7941 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -0.7975 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 0.4904 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -0.8673 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -0.8494 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 0.0866 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 1.0077 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.9704 -1.6722 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