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
    3.2247    2.1760    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    0.8091    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.2938    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.0887   -0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -1.1507    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -1.4238   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -2.2964   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -0.6981   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    0.0912    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    0.8079    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    0.7214    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.0485   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.7565   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    2.8715    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    2.3665    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.3012    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.7661    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -1.4033    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.8229   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -2.5377   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    0.1466    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.4276    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    1.2940    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780   -0.1198   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -1.3718   -2.0311 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