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
    4.6030    0.2427    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.0769    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    0.9705    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    2.0769    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.8859    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.3067   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.3548   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.2814    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950    0.8106    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.8481    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.1906    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -1.2710   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.3056   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    0.1012    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.5605   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    1.2412   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    1.0204    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.7982   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461   -1.4493   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.2464   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.6320    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    1.7054    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -0.1588    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -2.1000   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581   -2.1850   -0.8433 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