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
    3.5595   -0.8261   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.5257   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5993    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.4135    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.4327    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.6286    2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.2402    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.0298   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403   -0.1574   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -0.3541   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.1283    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -0.3183   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0129   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972   -1.5818   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.8500   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    0.6031   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    1.3553   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -0.2226    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.5458    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.2691    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.0022   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -0.4340   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136   -1.2595    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    0.4995    0.0538 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