Monomers

1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate

Identifiers

IUPAC name
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-6(2)12-8(10)5-4-7(9)11-3/h4-6H,1-3H3/b5-4+
InchI Key
WQIXPEFEGKBHTP-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)OC(=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
0.6672
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
    4.7345    1.7047    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.7003   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.4575   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    1.2046    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -0.5687   -1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -0.8942   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.3525   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.5773    0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.8888   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.3534   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    0.2369   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -1.4380    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.2821    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    2.4510    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.2020   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1500   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.7210   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.4698    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.2720   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.3050   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    0.2437   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -2.3368    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.0305    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.7631    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 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