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
   -4.7047   -0.0627    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -0.1474    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.9477   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    1.0323   -0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -0.0134   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -1.0453   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.0714   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.9284   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.8492   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.7783   -0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    0.3111   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    0.4347    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.8347    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262   -0.9868    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    0.0234   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.0463    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.1624    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    0.8770   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.9147    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    0.9671    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -1.8280   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.9823   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    1.0265    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.5749    0.2558 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