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
    4.0303   -1.0628    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.4350    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.0117   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.4379    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.7126   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.5298   -1.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    0.0718    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.3565   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.2837    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -1.1017    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    0.0331   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -0.5824    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -1.3551   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.5832    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -1.4486   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.6499    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    0.8960    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.1043   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.9337   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.6493    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.0642   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.3754   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -0.1219    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -1.6725    0.2874 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