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
4.3873 0.2283 -0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -0.5696 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -1.7885 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 -0.0032 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -0.7340 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -0.2029 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -1.0583 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -0.5936 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 0.7294 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 1.5774 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 1.1115 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -0.0709 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 1.0548 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 -1.7923 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -2.1095 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -1.2803 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 1.0803 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 2.6152 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 1.8061 -0.3757 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