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
3.7684 -0.1762 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 0.3384 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 0.7727 -0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 0.3577 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 -0.1033 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 -0.1194 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2610 -0.6221 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -0.6556 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -0.1686 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 0.3356 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 0.3582 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 0.1531 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 0.7638 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -0.5048 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -1.0060 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -1.0477 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 -0.1632 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 0.7237 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 0.7637 -1.8055 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