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
   -3.7934    1.2942    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287    0.0348    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.1018   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.9139   -1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -1.3417   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.3768    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -2.2566    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.4456    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.0732    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.8155    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.3516   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    0.9953   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    0.1040   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    1.2543    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    1.7587   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    2.0391    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -2.1875   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.4790   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -2.9560    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -2.2881    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -0.4776    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    1.1194    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188    2.0535   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    1.4140   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.1643   -1.9434 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