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
    2.4232    1.0044   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.2059   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.3774   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -1.1314   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.4320    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.0343    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -0.2076    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.5783    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.3844   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2596   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.8936   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.3587   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -2.1251   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -1.8789    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.2320    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.1995    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.6689    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    0.3533    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228    0.1702   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -0.0927   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.4952   -1.1842 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