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
   -5.3779   -0.0478    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -0.1531   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.0562    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.0260   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    0.1722    0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.1363    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.0842   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.3395    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    0.3441    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    0.1378   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.0814   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328    0.1737   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -0.0180   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718   -0.8734    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -0.1115    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8438    0.9543    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    0.6880   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.1221   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283   -0.7086    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0599    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.7810   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.9811   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.5202    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.5245    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -0.7084   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014   -0.3764   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.9334   -1.7785 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