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
   -4.9254   -0.2072    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -0.6865    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.2207   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.1540    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    0.5573   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    1.5549   -0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.2223    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.9433   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.6229   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    1.2717   -0.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.4549    0.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.8558    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6795   -1.0199    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    0.6621    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    0.1061   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.6810    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -1.7371    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.2585    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.2214   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -0.6258    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.7915   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -1.0798    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -1.7970    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -0.1337    1.5458 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