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
   -3.7147    0.7369   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.1114    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -1.4279    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.2838   -0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.6565    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -0.1535    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -0.5517   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0603    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    0.1888   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.2951   -1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    0.8288    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    1.0003   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790    1.0204   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    1.7100   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.2257   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.4415    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913   -0.3385    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -1.9815   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.0306    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.9708   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.4948    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    0.2121    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    2.0130    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    0.8687   -1.1151 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