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
    3.6330   -0.2703    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    0.3932   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.2792   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -1.5067    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.3891   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    1.6755   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.3956   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4789   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.0070    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -0.3728    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    0.3449   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -1.2203   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    2.2890   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    2.1673   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -1.1742   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.8817   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -0.1751   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.2660    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.0467    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.4245    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -2.0129    0.7867 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