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
   -4.6979   -0.3945    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.2851    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    0.6324   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    0.7958   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1846   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.3721   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    0.1166   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.8332   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.5748   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -1.5128   -0.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.6888    0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794    0.9395    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210   -1.3846    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    0.4378    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.3784   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    0.1786    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -1.2746    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    0.2826   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420    1.6189   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    1.1357   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -1.8371   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    0.2086   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.0119    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.9846   -0.0859 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