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
    3.3331    0.5805   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.4988   -0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.6742   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.6215    0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.8092   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -1.9563    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2611   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.5302    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -0.1915   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -0.4260   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    1.2378   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    1.0905    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -2.8071    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.1030    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.5583   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    1.8749    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    1.3890    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    2.2871   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.0273   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.7067   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.3988    0.4417 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