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
    3.9157    0.1910   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.7766   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.3440    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -0.3647    0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -0.0289    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    0.3131    1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -0.0883   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.2296    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    0.1981   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -0.1538   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    0.5272    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    0.4820   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.3408   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.9866   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.7551   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.7873   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -0.7586    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.6203    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.1476    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.3845   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.5382    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413   -0.5836   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    1.0670    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    0.8505   -1.3902 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