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
    4.5751    0.2194   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    0.2983   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.8565    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    1.2815    1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.9897    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.2818    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.4029    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.2650   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -1.3973   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -1.3046   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171   -0.1195   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    1.0278   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    0.9375   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -0.7687    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    0.9723    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.3613   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    1.4026   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    1.7128    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -1.3794    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.3598    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -2.3811   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -2.2388   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772   -0.0260   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538    2.0073   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.8582   -0.0940 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