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
    4.6030   -0.2323    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.1244    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -0.3725   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.2462   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.4056   -1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.6820   -2.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -0.2521   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.0358   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    0.1739    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    0.0217   -0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.4770    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    0.6157    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -1.2087    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.2526    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    0.6087   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.8961    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -0.8257    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -1.3585   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.4222   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -0.3823   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    0.1665    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    0.0871    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.2216    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    1.6980    1.3773 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