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
    3.3455    0.3425    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.3294    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.4510    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.1331    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.0064   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.6904   -0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.3880    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    1.6459   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.7689   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.1635    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0481   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.0238    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -2.3570    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.5982   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.5804    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    1.5574   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    1.9968   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    2.4336   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.8666   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -1.6831    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.6417   -0.2915 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