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
    3.6382   -0.0384    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.5585   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    0.2088   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.4420   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4037   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.7001   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.3951   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436    1.4619    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.4885   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.4233   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.6480    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.9090    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.1851   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.2898   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    0.9038   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    2.2264    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.0583    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    1.9564   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.0125    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    0.1119   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.2504   -1.6589 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