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
    3.9347    1.0836   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.3830    0.6597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -0.1487    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.0019   -0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.8702    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.3716    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.6493    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -0.4202    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    0.9581    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    1.9133   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    1.4885   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.1484   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.7612   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.0811    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    0.5773   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    1.2734   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1174    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.6800    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -3.3452    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -3.0378    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    1.3022    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.9761   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    2.2122   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -0.1906   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.8069   -0.7334 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