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
    3.7714    0.0267    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.3633    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.5926    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.4895    1.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.9450   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.0171   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.8164   -2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.1048   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.9957    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.9166    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.2495    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.3140    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -1.2709   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -0.3136    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.7848    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.9330    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.9315   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.9944   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.5281   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -0.7853   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.9430    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    1.7703    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -0.3381    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.2425    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.1365   -0.9188 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