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
    3.4022   -0.1350    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -0.4474   -0.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.0145    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.7296    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.4168   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.1950   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262    0.0468   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.4756    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    1.5533   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -0.4565   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.6451    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.9604    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -1.5254   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -1.5259   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.3517   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -1.5823    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.0798    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.1866    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.9672   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    1.9864    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.7939   -0.3530 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