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
    4.5489    0.7000   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.3071   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.8160    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.4502    0.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.8225    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -1.7774    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.1319    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.1748    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.5302    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -1.7476    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.4428    0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    0.0491    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    1.6862   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.0057   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.7571   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.8060   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.7663   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.4461    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.9236    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -2.1757    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.8450    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    0.0374   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6231   -0.9656    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068    0.8198    1.3739 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