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
    3.3769   -0.5617   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.8450   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.2461    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    0.4206    0.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.2641    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.9168   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.5929    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8701    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.4084    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.3781   -0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.8361    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.4041   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -0.9520   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -1.1843   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.5870   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.9409   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.5098   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.1235    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    2.3186    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -1.0847    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.5807    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -0.3594   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083    0.5907   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -1.1327   -1.6411 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