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
    4.6937    1.1176    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    1.3158    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    0.2482    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -0.8095    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    0.4231    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.7208    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.9346    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.4087    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -1.3146    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -0.9777    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703    0.2814   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    1.2109   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    0.8574   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.5238    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.0648    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    1.6966   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.7784   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    1.2602    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -2.2793    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -2.6982    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -2.3032    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -1.7230    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    0.5509   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    2.2019   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    1.6386   -0.4120 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