Monomers

1-O-methyl 4-O-propyl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=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
0.6688
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
    4.6020   -0.6611   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531   -0.3204    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -0.8113   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.4846   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    0.8367   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.7334   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.2181   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.2718    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    0.5759    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.7806    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.4367    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746   -0.2005    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.1547   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348   -1.6450   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.6398    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.7320    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.8707    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -1.9155   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -0.3036   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    2.2762   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093   -0.7607   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    0.7638    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -1.0508    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -0.2423   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  8 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