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
    3.6290    0.2626    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -0.9355    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.9282   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.7843   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181    0.2086   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    1.2604    0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.1655   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    1.1486    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    1.0169    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.9432    0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.1404    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -0.2793    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.2107    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.3069    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    0.1894    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -1.1023   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -1.8780    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -1.8201   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -0.0675   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.7649   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.0511    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.5989    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776   -1.1385    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -0.5235   -0.8541 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