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
    1.9280    1.6954   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.1327   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.3845   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.1896    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -0.1959    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -0.8982    1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.0019    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -0.6545   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.6885    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    2.7895   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.3698   -3.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    1.2570   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -1.3386    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -1.0399    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.0688    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.0332   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -1.4967   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.0634   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -0.2906    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -0.5474    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.7692    1.7170 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