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
   -3.9706    0.2951    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427   -0.0906   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.3498   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.3592   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.1944   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.6006   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.9411    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.9253    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -0.1775   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    0.6120   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.3373    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.4064   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    1.3881    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.3115    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.1881    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    0.4534   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -1.1616   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.1377   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.4158   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -1.6113    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.5883    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    0.0566   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.3323   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.4621   -0.6306 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