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
    4.7401   -0.6044    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.3709    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -0.2643   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.4034   -1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.0209    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.0823   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -0.0068   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    0.2886   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.7006    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.8735    1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.6498    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.2395   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.0585   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -1.6933    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -0.3290   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -0.0424    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.9631    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080   -0.7399    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    0.0910   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -0.1682   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.8981    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    1.1954    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    0.7860    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.0540   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.2719   -2.0317 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