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
    3.0888    1.9482    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.7291    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.1530    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.1796   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.4363    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.5247   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.4620   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.5830   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.2885    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.1772    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.2357   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    0.4038   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.4970   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    2.3475    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    1.8653    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    2.6805    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.6035    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -2.2399    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -3.1589   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480   -2.6200   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.2707    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    1.8577    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827    1.9372    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.4643   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.1068   -2.1399 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