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
   -3.0368    0.1305   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.3671   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.0450    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.5160    0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    0.2761    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.5189    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -0.3167    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    0.4762   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793   -0.1068   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.3431   -0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455    0.7249   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.1402   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -0.3241    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.0415   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    0.4154   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -0.6470   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.1443    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.4438   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    1.1492    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.3787    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.5750   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237    0.6706   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -0.9387   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    0.2339   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -0.3004    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.4397    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.2990    2.6473 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