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
   -3.4306   -0.1303   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.7423    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    0.0074    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.0600    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.4047   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909    0.9261   -1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    0.3356   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.1318    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -1.1130   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -0.6591   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.9176   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.8068    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    1.0474    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4285    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    0.7047   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065    0.8709    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.7897    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703    2.2103    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.1695    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.6178    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -1.6191   -1.2053 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