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
   -4.7486   -0.3287    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -0.1302    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.9943   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.3023    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    0.3544   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.7715   -0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    0.6333    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.3036   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -0.0402    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    1.0885    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.9991    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -0.7625    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -0.9147   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685    0.6738   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.8814    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    0.1407    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.0785    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    1.9162    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.8656   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.6149    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -1.2704   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077    0.3257    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -1.1466    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -1.2823   -0.4815 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