Monomers

Methyl (2E)-3-(4-methylphenyl)propenoate

Identifiers

IUPAC name
methyl 3-(4-methylphenyl)prop-2-enoate
InchI
InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3
InchI Key
WLJBRXRCJNSDHT-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
Isomeric SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
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
2.1812
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
   -5.0650    0.1869    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.8272    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -0.4732    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.7480    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.5323    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.6474   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.7724   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.5626    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    1.3480    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.7697   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -0.5480   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -1.2845   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    1.6639   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656    1.1998    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -0.0124   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045    0.0676    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -2.5665   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -2.7605   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.0350    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.4041    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.9831   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -2.3358   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    2.3026    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707    1.0849   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    2.3703   -1.3017 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  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers