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
    3.6058    0.6209    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -0.1385    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.3372   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    1.5448   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.4816   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -1.7513    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.1008   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.9006   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    1.2594    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.3103   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.3592    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    1.7069    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -2.1926    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -2.3508    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.5625   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.2566    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -1.7983   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.4452   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.8609    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    2.1220    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381    1.5305    0.1828 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