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
    3.4544    0.3643   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.4355   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.0838   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.2974    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.7388   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -2.0332   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1637    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.3168    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.9353   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.7041   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    1.2882    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -0.1713    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.6862   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.4883   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -0.9605   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -0.5214    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6041    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1672    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.4299   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.2702   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    1.7376   -0.9759 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