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
    3.8046    1.5064    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.4890   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.0337   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    0.4435    1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.1110   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.5121   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -2.7334    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.5386   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.7710    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    0.2141    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    1.4381    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    1.7001   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.7194   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4569   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    2.5310   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    1.3842    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -1.9870   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.7531   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -3.4589    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -3.0911    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.7250    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.0284    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    2.2164    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    2.6750   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    0.9692   -1.1484 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