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
    3.3013    0.3910    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.2065   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.8632   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5152   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    0.5990   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    1.3542   -2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.8526   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.0285   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.2312    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.2370   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.6203    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -0.4607    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    1.4277    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.3426    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    0.2081    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.1595   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -0.1183   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.8120   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.0908   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    1.7363   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -0.8464    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    0.6263    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.6772    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.0686    2.2768 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