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
   -4.5640    0.4399    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.8670    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    0.2856   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -0.6242   -1.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    0.6499   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.3339   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.3134    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.1981   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885   -1.1282    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.9671    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.1353   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.1001   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.9095   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -0.0076   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    1.3814    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774   -0.1928    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.6355   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.7001   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -2.0796    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -1.3536    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -2.0366    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -1.7319    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.2635   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.9604   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.6392   -1.1982 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