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
4.6937 1.1176 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 1.3158 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 0.2482 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9422 -0.8095 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 0.4231 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 -0.7208 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -1.9346 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 -0.4087 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -1.3146 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -0.9777 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 0.2814 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 1.2109 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 0.8574 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 1.5238 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 0.0648 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 1.6966 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 0.7784 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 1.2602 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 -2.2793 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 -2.6982 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -2.3032 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4528 -1.7230 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 0.5509 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 2.2019 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 1.6386 -0.4120 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