Monomers

Allyl isobutyrate

Identifiers

IUPAC name
prop-2-enyl 2-methylpropanoate
InchI
InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InchI Key
QNBDJTKBKITRJI-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)OCC=C
Isomeric SMILES
CC(C)C(=O)OCC=C
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
    4.0361   -0.4201    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.8213   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.1242   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.3155   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.5021   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.5785   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.1548    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    1.2501   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -1.1952   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    0.5687    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.1193    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -1.8161   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.1399   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.2642   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.1023    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    1.9058   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    0.8426   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    1.9313    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.6382   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.9416    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.0972   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 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