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
-4.3151 0.6918 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -0.2085 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -1.4128 0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 0.2838 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 -0.5883 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -0.2334 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 1.0523 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 1.3095 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 0.3360 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -0.9458 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.2082 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 0.5226 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 1.3293 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -1.6369 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 1.8706 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 2.3169 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 0.5268 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -1.7502 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -2.2556 -0.5126 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