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
    3.3874    0.0545    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.5235    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.3391   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.1382   -0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.3335    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -0.6907    1.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -0.1326    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    1.3293    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.9848   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.6742    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -1.0180    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    1.5958   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.4072   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.3158   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -0.2629    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    1.5120    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513    1.9267    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.6210   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -0.4336   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -1.2022    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.9784   -0.5960 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