Monomers

CID 14615303

Identifiers

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

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
1.0573
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
   -4.0833    1.2683    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.6309   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.1975    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.8067   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.4699   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.3943    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.1295   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.9685   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -0.0965   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.6716    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.0476   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    0.8151    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -1.2892    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    2.2921    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    0.6509    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.3628   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.4424   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.0198   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.5438    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.8880   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.5808   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    0.3342    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    1.6382   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    1.2240    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.0664    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -1.5098    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.2380    1.0407 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  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 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
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 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