Monomers

4-O-butyl 1-O-methyl (E)-but-2-enedioate

Identifiers

IUPAC name
4-O-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InchI Key
WXDKFJRADUJSAK-AATRIKPKSA-N
SMILES
CCCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.7749   -4.1812    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -2.7065    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.9740    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.5311    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.3650    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.5486    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.2011    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    1.5728   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    1.7342   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    2.7541   -2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    3.5034   -2.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    2.9466   -3.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    3.9538   -4.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -4.8381    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -4.2451    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -4.3923    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -2.3463    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -2.6632    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -2.4577    3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -2.1337    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.1769    3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.4717    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    2.1811   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    1.1214   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    4.8450   -3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    4.2381   -4.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    3.5547   -5.1418 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers