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
    3.3013    0.5691   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -0.2901    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.0979    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.2218   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -0.7451    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.9070    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -0.2794    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.0907   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    1.0036    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.3354   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.6236   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.4059    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697   -2.2069    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.5821    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.0419    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    0.7946   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -0.9616   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0154   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    0.9483    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.2673    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    1.8218    0.8315 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