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
    3.7761    1.4741    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    0.3486    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -0.1050    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.5113   -0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -1.2613    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024   -1.5066   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.6344   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -0.5002   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.6201    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.6239    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.4974   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.4135   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.5976   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    2.0488    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.1401   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    2.1346   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -2.1891    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.1331    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -2.9254   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -3.3897   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    0.7025    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    2.4608    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    2.3231   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.3840   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -1.4405   -1.7073 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