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
    3.4587   -0.6138    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -0.1373    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.4571    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.2064    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.0452   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    0.8319   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.3064   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    0.4000   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.1575    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -1.6403    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.0331    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.6245    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.2164   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.0939   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.3808   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    0.1721   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    0.0783   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.5063   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -0.5730    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.1730    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    0.2319    0.8622 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