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
   -4.5718   -1.1461    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.2812    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.5694    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    0.2109   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.4337   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.0692   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.8414    0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.2922   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -0.1927   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.1815   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.9849   -1.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143   -0.2829    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    0.1326   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.8183    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844   -1.5424    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032   -1.2870    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    0.6242    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    0.8933    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991    0.2170    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    1.6982    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -0.8863   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    0.7284   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.9626   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -0.8682    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    1.2188   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -0.0702   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.4244   -0.0489 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