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
    4.4313    0.2989    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    0.4126    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124   -0.5536    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -1.5887    1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.4109   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.1290    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -0.0290    1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.0251   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.3055    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    0.4408   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    0.3031   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    0.0221   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.1112   -1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.8312    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.7918    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    0.7870    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    0.4430   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.3605   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.1723    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.1504    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.4236    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6531    0.6632    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    0.4149   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.0850   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.3331   -2.0191 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