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
   -3.4737    0.1194    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.7519    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -0.0181   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.3554   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.5101   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.7373   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    0.0045   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -0.8332    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -0.3581    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.1642    0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    0.9874    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    1.4554    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.3654    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -0.3963    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    1.0497    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -1.6962    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -0.9431   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    0.9327   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.5745   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    1.0612   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -1.9063    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.8359   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    2.5262    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    1.1962    1.6076 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