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
    3.9747    0.0609   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -0.1678   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.8639   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    0.7027   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -0.4235    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -1.4049    0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.5057    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.4851    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.4581    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    1.4095    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.6554    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -0.7137    2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -0.8504   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.2538   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    0.9524   -3.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.0257   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -1.1757   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.8375   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.8917   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -1.3919    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    1.3659    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    0.2541    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -1.5021    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -0.7701    3.4019 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