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
   -4.4991   -0.6788   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.3011    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -0.3915    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    0.5270   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4515   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    0.7480    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.1137    1.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6345    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.2537   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.1554   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.4288    1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941   -0.2433   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -0.3251   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    0.1288   -1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232   -0.7691   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.6569   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    0.7685    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.9562    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.4405    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.1284    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    1.5887   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    0.3415   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.8686    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.0051   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -1.3248   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    0.5049   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782   -0.3030    0.1326 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