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
    3.8475    1.3706    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.5730   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.0101   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.1851    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.8210   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646   -1.3859   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.6843   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.4902   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    0.8891   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.7723   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    1.3136    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -0.0400    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.8899    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    1.5181   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    0.9015    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    2.3731    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.5918   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.1675   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -3.1902   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -3.3207   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.2609   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    2.8440   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    1.9621    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -0.4326    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.9390    0.3504 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