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
Resources
cid=

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
    4.7525    0.7364   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8973   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    0.0676    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.7885    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.2583   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.5854    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.6073    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.2473    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.8608    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.5402    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    0.4098   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    1.0229   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    0.7136   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.1164    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    1.6789    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    0.5984   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    0.1874   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.3460    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.2515    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -1.9500    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.5936    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -1.0382    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    0.6988   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    1.7721   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.1917   -1.3062 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