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
   -3.7369    1.6681    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.7761   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.1211   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.3376    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.7921   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.4353   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -2.7313   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -0.6029   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.0515    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.1887    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    1.1389    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    1.6192   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    0.7611   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    2.4659   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    1.1671    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    2.1819    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -1.5480   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.1739   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -3.3644   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -3.2121   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -2.1030    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.6356    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    1.8105    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    2.6642   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    1.1272   -0.9842 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