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
    4.7026   -0.4447    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.0779    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.4348   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -0.0593   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.5250   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.3717    0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -0.0758   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.5147    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615   -0.0114    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -0.4004    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    0.9308   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489    1.4058   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058   -1.4869    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2036    0.1789    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -0.1337   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.0402    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588   -0.4863    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.5359   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    0.1027   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    0.6505   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.2334    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947    0.5179    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269    1.8130   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.1519    0.7009 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