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
    3.1914    0.5929    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.3498    1.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.2531   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.8180   -0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193   -1.2820   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.7077   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.7067   -2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.1472   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    0.6625   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    1.1286   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.8173    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -0.0032    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -0.4819    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    1.6437    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    0.5287    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    0.3998    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -1.6648   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -2.1599   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.3162   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777   -1.1230   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    0.9244   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.7623   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    1.1802    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -0.2833    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -1.1174    1.1620 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