Monomers

Poly(2-((7-oxo-1,3,5-cycloheptatrien-1-yloxy)carbonyl)-2-methylethylene)

Identifiers

IUPAC name
(7-oxocyclohepta-1,3,5-trien-1-yl) 2-methylprop-2-enoate
InchI
InChI=1S/C11H10O3/c1-8(2)11(13)14-10-7-5-3-4-6-9(10)12/h3-7H,1H2,2H3
InchI Key
BHKQCZGFIQOMFC-UHFFFAOYSA-N
SMILES
O=C(C(=C)C)Oc1cccccc1=O
Canonical SMILES
CC(=C)C(=O)OC1=CC=CC=CC1=O
Isomeric SMILES
CC(=C)C(=O)OC1=CC=CC=CC1=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H10O3
Heavy Atom Count
14
Molecular Weight
190.198
Exact Molecular Weight
190.063
Valence Electrons
72
Radical Electrons
0
tPSA
43.37
MolLogP
1.5283
H Bond Acceptors
3
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

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.3357    0.7165   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    0.1407   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -0.0465    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.6550    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    0.4634   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -0.3214    0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.1614    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.9938    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.2976    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.5745    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -0.5069   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.2697   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.1599   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.1117   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.8153    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.0240    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572    0.2586   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    1.5500   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -0.0391   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.7753    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    2.2324    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.8879    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -0.7747   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -2.0049   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13  7  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers