Monomers
Methyl 3-phenyl-3-butenoate
Identifiers
IUPAC name
methyl 3-phenylbut-3-enoate
InchI
InChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InchI Key
CDFURAWOUYUFMW-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)c1ccccc1
Canonical SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Isomeric SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.2629
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
25 25 0 0 0 0 0 0 0 0999 V2000
4.6722 -0.0477 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 0.2171 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -0.7252 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -1.9013 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -0.3358 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -0.3031 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 -0.6073 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 0.0732 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 0.2863 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 0.6492 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 0.8114 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 0.6131 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2923 0.2452 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -0.9182 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 -0.0850 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 0.8483 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 -0.9687 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 0.7042 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1702 -0.5916 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -0.8781 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.1688 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4845 0.8135 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 1.0964 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 0.7361 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 0.0990 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 2 3
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
5 18 1 0
7 19 1 0
7 20 1 0
9 21 1 0
10 22 1 0
11 23 1 0
12 24 1 0
13 25 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers