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
    4.6663   -0.0757   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.2254    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.7101    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -1.8487   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -0.4215    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.1878   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -0.2543   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    0.1117   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    0.3453   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    0.6251   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.6868    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    0.4565    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1779    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -1.1257   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    0.1352   -1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.6371    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855   -1.2210    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    0.5249    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -0.4792   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.0952   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.3092   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.8012   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    0.9068    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.4836    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.0074    1.7338 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