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
    4.7141   -0.4586   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.7074   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.0944   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.9789    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.2258   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.5518    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    1.5227    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    0.1873    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.8941    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    0.5292    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.5791   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -1.3246   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.9430   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -1.3658   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.0060    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    0.2793   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.3309    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -0.2304   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    1.8529    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    2.0602    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    1.7780    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.1142    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -0.9251   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -2.2109   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -1.5352   -0.8298 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