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
   -2.0744    1.3244   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    0.3631   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.3907    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2167    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.9968    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    0.2009    0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -2.0721    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.9468    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.7966    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -0.9869    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.5338    0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    1.5961    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.9648   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.8042   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    2.0140   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -0.3788   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    0.9037   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -0.9823    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.3465    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -3.0933    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -2.9625    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    2.2573   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    2.2226    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.2921   -0.1333 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