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
   -4.8542   -0.2937    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -0.6815    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -0.2168   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.5670   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -0.0101   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.2969   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.0360   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.2108   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.0763   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.4402    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.1606    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.2515    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.7737    2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.0108    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -0.3353   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    0.7136    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -1.7896    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.2250    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193   -0.7683   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.8610   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.6619   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -0.1895   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.8370    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.7112   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.6911    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    1.1586    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    2.8332    2.7109 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