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
4.2599 1.2959 -0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 0.2631 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 -0.9292 -0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 0.5579 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0402 -0.4381 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 -0.2902 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 0.9324 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 1.0123 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 -0.1027 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -1.3298 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -1.4047 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 1.1391 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.5966 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -1.4470 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4322 1.8356 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 1.9938 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 -0.0588 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 -2.2402 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -2.3861 0.0265 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