Monomers

1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-6(2)12-8(10)5-4-7(9)11-3/h4-6H,1-3H3/b5-4+
InchI Key
WQIXPEFEGKBHTP-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)OC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6672
H Bond Acceptors
4
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

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.2073   -0.1980    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.3897    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.4356    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.3369    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    0.2548    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.6863   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.8209   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -1.7193   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.0164    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.1249   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    1.1010   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -0.3706    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -0.8921    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4483    0.8306    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -0.3510   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.9216    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.3476   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.9748   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    1.7900   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.6640   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    0.7598   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.4713    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.3484    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -1.3585    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers