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
   -4.1695    0.4391   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    0.1908    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -0.6479    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    0.0236    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.5128    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.6073    1.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.1402    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -0.4015    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    0.2411   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3490   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.3720   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    0.2186   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    0.5197   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.2993   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.4382   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811   -0.2931    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    1.1697    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.6542    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -0.7668    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.0995   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -1.3537    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062   -0.4736   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.3961   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    1.1565    0.0838 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