Monomers
cis-Cinnamic acid
Identifiers
IUPAC name
(Z)-3-phenylprop-2-enoic acid
InchI
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-
InchI Key
WBYWAXJHAXSJNI-SREVYHEPSA-N
SMILES
OC(=O)/C=C\c1ccccc1
Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)O
Isomeric SMILES
C1=CC=C(C=C1)/C=C\C(=O)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H8O2
Heavy Atom Count
11
Molecular Weight
148.161
Exact Molecular Weight
148.0524
Valence Electrons
56
Radical Electrons
0
tPSA
37.3
MolLogP
1.7844
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
19 19 0 0 0 0 0 0 0 0999 V2000
3.8164 -0.7279 -0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 0.5113 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 1.4447 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 0.6819 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 -0.3411 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.1986 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 -1.2966 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 -1.1938 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -0.0004 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 1.0909 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 0.9907 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 -0.9852 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 1.6671 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 -1.3204 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 -2.2525 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1847 -2.0779 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 0.0833 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 2.0452 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 1.8792 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 3
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
1 12 1 0
4 13 1 0
5 14 1 0
7 15 1 0
8 16 1 0
9 17 1 0
10 18 1 0
11 19 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers