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
    3.9127    0.9122    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.2942    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -0.1724    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -0.0462    1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -0.7966   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -1.2347   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.5212   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.3098   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.0648   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.9393   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.5013    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    0.1575    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -0.7132    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    0.8931    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.3481    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    1.9878    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.6529   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.1194   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -2.9244   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -3.2261   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    1.3836   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    3.0078   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    2.2081    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.2215    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -1.7595    0.0535 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