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
    3.8711    0.8245    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    0.5260   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.0989   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.3736    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.3868   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -1.0371   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -2.2360   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.3102   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237    1.0261    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.7292    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.1104    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603   -0.1972    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -0.8687    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0187    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.7929    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    1.0566    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.0602   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.5676   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -2.7192   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.7505   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.5130   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    2.7660    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.6964    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.6823    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5927   -1.9067   -0.0732 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