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
    3.2474    0.5537   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.2529   -0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.0451    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -0.0429    1.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -0.3501    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.6283    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.3360   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -0.8335   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.0007   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.3553   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    1.3403    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    0.9750   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -0.6384    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.8560    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.0641   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -1.8128    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -1.0640   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -0.0749    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    0.9631   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.2005   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.8152   -0.5110 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