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
    4.4525    0.6634   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.4703    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.6533    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -1.4771   -0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.9040    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -0.0343   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.7020   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.0167    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -0.7413    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.7436    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -0.0138    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.6993   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    0.6895   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.3870   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953   -0.2741   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.1974    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -1.9483    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -0.8715    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.3493   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.6630   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -1.3173    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.3231    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -0.0447    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    1.2695   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    1.2725   -1.3716 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