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
   -0.7706   -1.5177   -4.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.8219   -3.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -1.3723   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -0.7985   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870   -0.7139   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -1.2302   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.0667    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.4810    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    1.1115    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    1.1388    3.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    1.7044    3.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    2.3204    4.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -2.2112   -4.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -2.1382   -4.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -0.7923   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    0.2347   -3.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -0.7453   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -2.4603   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -1.2871   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -0.0382    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.4617    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    3.0909    4.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    2.8593    5.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    1.5454    5.5008 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