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
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
1.0573
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
    3.3228    0.9790    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    0.8172   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203   -0.3993   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.3062   -0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.1702   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.1241   -2.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.0835   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    0.0468   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.1343   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.2589   -0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    0.0838    1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    0.1708    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.6811   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    1.3430    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    0.0479    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.7475    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.7486   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    0.7115   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.3411   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.1280    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    0.0880   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.5637    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    1.1737    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    0.0105    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.0624   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.5156   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -1.5672    0.2826 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