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
    3.5821   -0.1515    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.2676   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    0.1333    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.5987    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.0142   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -0.4863   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.4630    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.4555   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.3595    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.8351    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.9572    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -0.2351   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.5819   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -0.8058   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    1.5374    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -0.5303   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    1.1944   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    0.9031   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.7251    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.2612    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.2267    2.3708 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