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
   -4.7914    0.9864    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.3165    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.0200    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -1.2694    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.8849    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.8534    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -3.0372    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -1.4322   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -0.1686   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.2697   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -0.5933   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    1.5942   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    2.0509   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    1.7864    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    0.8009    0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    1.2422   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -0.9060   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -0.8594    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.6611    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    0.5993   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.8639   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -1.8239    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -2.1820    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.5935   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    3.1738   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.6384   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    1.7741    0.5977 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