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
   -4.5667    0.1683   -1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -0.0651    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.0316    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.0812   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.0513   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    0.0001   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.0551   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -0.0695   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    0.9730   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.9393   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917    1.8820   -0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.2324    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.3717    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760    0.1940   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.6276   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    1.1842   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    0.7639    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5725   -0.9944    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    0.9757    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -0.1281    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0752    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -0.9988   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.9562    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.8872   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0355   -1.1595    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -0.7442   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    0.5641    0.6957 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