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
    5.1295    0.5947   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    0.1387    0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    0.9909   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    2.1837   -0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.5115    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.7431    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.1746    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.3527    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.2643    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -0.5773    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936    0.1863    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.2534   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136    1.1493   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -0.3198   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.2052    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.2306   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -1.4041    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -1.6535    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.2538    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.3180    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.1664    2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.2829   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.0246   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.7572   -0.7492 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