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
    3.5936    0.5729    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.2176    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    0.3091    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    1.5158    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -0.4972    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -1.7643   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.1148    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -0.8866   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    1.2602   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.9985    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.4024   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -0.0376    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.1845   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -2.3678   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.5603    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -0.3698    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.2791   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.7183    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.2448   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.2975   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    1.0464   -1.6340 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