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
    3.3342   -1.3936    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.1076    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.1655   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.3908   -1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.4533   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    1.4843    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    0.2438   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    1.1051    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    0.9339    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.7893    1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294   -0.1356   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -0.2302    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -1.9280    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.1878    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -2.1088    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -0.0144   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.7923    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.9942   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    0.7600   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.6153   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    1.9670    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780   -0.5389    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600    0.6943   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.0295   -0.6870 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