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
   -4.6071   -0.2443    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.1972    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -0.8327    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -0.5676   -0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    0.5656   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    1.3649   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.8007   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.0516   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.2136   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    1.2629   -1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.6279   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.3628   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833    0.6218    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -1.0747    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059   -0.4933   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    0.2014    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    1.1815    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.9424   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.8276    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.7077   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9378    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.2225    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -0.1053   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    0.5448    0.3378 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