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
   -3.9113    0.1297   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -1.1411   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.9690    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.3348    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.9082    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.7957    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    1.2153   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.2552    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.5310   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    1.7037   -0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -0.4396   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.1318   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -0.0510   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    0.8323    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    0.6388   -1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -1.7034    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -1.8454   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.0219    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.5781    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.2054   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -0.7736    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.0034   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    0.8046   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -0.0267    0.6164 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