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
4.8850 0.2038 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 0.5559 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.3097 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 -1.5272 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 0.1200 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -0.7042 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -0.2802 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 1.0241 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 1.4164 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 0.4703 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 -0.8443 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 -1.1915 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 1.1569 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 -0.4583 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 -0.2608 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 1.1699 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -1.7519 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 1.8152 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 2.4671 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 0.7595 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 -1.6008 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 -2.2303 0.2555 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