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
    3.9860   -0.1343    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.0346    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.5031    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.9210    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.5899   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.2174   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -1.1488   -2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -0.0654   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.5904   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.7372   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.2259    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.4395    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.5740    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -0.1301    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.0755    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.7065    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    1.6587   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.3493   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -1.7754   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -1.2985   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.9891   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    1.2433   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    0.3234    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -0.8388    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.1054    1.2749 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