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
   -5.1250   -0.4228   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.2934   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.6793    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.8922    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.2623    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -0.1006    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    1.0353    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.2369    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.2683    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.2121   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.9948   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493   -0.5044   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    0.5081   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7364   -0.0105   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    0.1648    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.5039    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -1.2872   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.0362   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    1.6724    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.4106    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    1.3099   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.6107    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -2.2336    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -2.2703    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    0.5475   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.2343    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.5104   -0.0348 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