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
   -4.6971   -0.2031    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.0172    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -0.8954   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -0.7593   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.4028   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.4461   -0.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.4870   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.5816    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.4553    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.4721    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    0.7393    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.9386    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -0.5945   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    0.7898    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023   -0.9193    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.0525    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.2990    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -1.9477   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.6860   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.4397   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -1.5465    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    1.2988   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    0.0378    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    1.7444    0.9642 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