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
   -4.6902   -0.5078   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -0.7692   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.5694    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.4255    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.5189    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    2.6726    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    1.4163    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.2438    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    0.0879    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.1101    0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -1.1423    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -1.2997    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -0.9526   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    0.5652   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -0.9646    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -1.3757    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.3348   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    1.0093    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    1.2169   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    2.2849    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.6398    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946   -2.2507    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689   -0.4814    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -1.4021   -1.0042 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