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
    4.6108   -0.1034    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    0.2713    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.4730   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.3099   -1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    0.8666   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.3054   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.4589   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.1087   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -1.1262   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.9294    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.3295    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    1.3690    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    1.1482    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.4780   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.7008    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -0.9455    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.6869   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.2610    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -2.3393   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -1.5549   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -2.1297   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -1.7748   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.5224    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    2.3441    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.9717    0.3445 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