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
    2.1280   -1.9602    2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -2.3466    1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.4698    1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3203    1.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -1.8245   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.7267   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -0.9664   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.5594   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.6635   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    2.8802   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    3.0341   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    1.9500   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.7548   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -1.5188    3.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -2.8718    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.1733    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -2.7313    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -2.0886   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -1.9430   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.2009   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    1.6167   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.7181   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    3.9779   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    2.0865   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -0.0990   -0.9148 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