Monomers
Cinnamic acid
Identifiers
IUPAC name
(E)-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-VOTSOKGWSA-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
Resources
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
4.4087 0.4373 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -0.3478 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -1.4823 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9408 0.1003 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 -0.6493 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 -0.2097 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 -1.0828 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 -0.7358 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 0.4827 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 1.3635 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 0.9985 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 0.3989 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.0735 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 -1.6307 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -2.0658 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -1.4294 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 0.7502 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 2.3314 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 1.6972 -0.7670 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