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
   -4.0360   -0.8808    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214    0.5872    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.9727   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.4682   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    0.7434   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    1.4456   -1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.2458   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.5203   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.0293   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.3238   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -0.7496    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -1.2100    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -1.3964    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -1.3446   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -1.0652    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    1.0767   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    1.0085    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.5255   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    2.0600   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -0.3736    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    1.1287   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -1.2366    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -0.6283    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -2.2506    0.6673 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