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
   -4.4387    0.6723    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -0.8047    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.8128    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -0.0960   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.0418   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -1.1640   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -2.3036   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -1.0355   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738    0.1477   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.2754    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -0.7455    0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.5090    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    1.5930    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.2966    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.9522   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    0.8367    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -1.3117    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053   -1.3231   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.2237    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.8461    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.9525   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.6434   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.9086   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    1.0235   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    0.9294    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    2.6608    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.4117   -0.6411 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