Monomers

Butyric acid, 3-methyl-2-methylene-, methyl ester

Identifiers

IUPAC name
methyl 3-methyl-2-methylidenebutanoate
InchI
InChI=1S/C7H12O2/c1-5(2)6(3)7(8)9-4/h5H,3H2,1-2,4H3
InchI Key
IJMWNARRWGXIEF-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)C(C)C
Canonical SMILES
CC(C)C(=C)C(=O)OC
Isomeric SMILES
CC(C)C(=C)C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.3716
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.1850    0.8570    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.4427    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.2868   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -0.6392   -1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938   -0.6382   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.3422   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.2425    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -0.7381    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    1.2585    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    1.5605   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.0334    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191    1.4243    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -1.6554   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -1.6184   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.7154    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.8449    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -0.4037    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.2666   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    1.7281    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.4379    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585    1.6491   -0.2151 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers