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
   -3.7413   -1.5088   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -0.1551   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.5467   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    0.6762    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.3084    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.7975    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.2500    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.5134    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.2832    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.1654    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -0.7142   -0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    0.0068   -0.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -1.0827   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.4432    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -1.9047    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -2.2549   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.4883   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -0.3014   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.5516   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -0.0094   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.3132    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    1.3072    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    2.4518    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.0253    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -1.1395   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -2.0503   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811   -0.9942   -2.0168 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