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
    4.5523    0.8782   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.9621    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.1143    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -1.2387    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.0926    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -0.3458   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -0.8391   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.2316   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.6011   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -0.4584   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    0.0751    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.4536    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.3028    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    1.7190    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.0731   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.0911    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.5549    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    1.1176    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -0.9293   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -1.1650   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -1.0199   -2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922   -0.7650   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.1964    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    0.8792    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.6047    1.7941 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