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
    3.1051    0.8518    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.5561    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729   -0.5999   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.3577   -0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -0.8802   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -1.9795   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0805    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.3416    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    1.4023   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.1230    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.9718   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    1.8488    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -2.6563   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -2.1992   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.2011    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.5964   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.1196    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    0.5609    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    1.2116   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    1.9756    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.9471   -0.3654 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