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
   -3.0735   -0.3824    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    0.9923    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.0614   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.0166   -1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.1487   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.7473   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -1.2705   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -1.5902   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.9360   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -1.4147   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.2061    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7637    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577   -1.1411    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -0.3195    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -0.6661    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    1.1716    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.7793    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.8436   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    2.0577   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.9303   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.5163   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    0.6707    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    1.8118    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.1936    2.0272 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