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
    3.2858   -0.1486    2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -0.0218    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.3976    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.8360    1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -0.2798   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -0.7090   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.7264   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -0.0187   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.1395   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    1.8600    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    1.4128    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698    0.2752   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.4124   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    0.8271    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.6507    2.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -0.7929    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.8774   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.7843   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -2.2335   -2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -2.0643   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.5488    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    2.7532    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    1.9561    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -0.0961   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.2918   -1.4167 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