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
    3.6043    0.1421   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    0.7058   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.0742    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.2270    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.4583    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    1.6614   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.3331    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.4488    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -1.6373   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   -0.9517   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.4750    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    0.5076   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.2694   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.1057   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.6228    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.1731    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.7279   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    1.3745    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.1119   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -2.3100    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -1.4353   -1.2915 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