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
3.8046 1.5064 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 0.4890 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -0.0337 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 0.4435 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -1.1110 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -1.5121 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 -2.7334 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -0.5386 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -0.7710 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 0.2141 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 1.4381 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 1.7001 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 0.7194 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 1.4569 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 2.5310 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 1.3842 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -1.9870 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -0.7531 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 -3.4589 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 -3.0911 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -1.7250 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -0.0284 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 2.2164 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 2.6750 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 0.9692 -1.1484 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