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
    4.4865   -0.0676   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.3137   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.3330    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.0124    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.7260    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.3676    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -1.4592   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.1413   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.0867   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -0.8161   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.4082   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    1.3741    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.1010    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    0.2504   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463    0.5009    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -1.1626   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.6889    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    0.8028    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.5950   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.2805   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -2.0659   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -1.6030   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583    0.6343   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    2.3530    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.8678    0.6082 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