Monomers

CID 14615303

Identifiers

IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=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
1.0573
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
    3.9063    0.3063   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    0.2210    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -0.7642    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.4618   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.1989    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.2434    1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.1223   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.3627    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    0.6931   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    0.7449   -1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    0.9437    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9903    1.2653   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.1792    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.0663   -1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    1.3073   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.3941   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0869    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    1.2320    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.7478    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.1671   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    0.3203    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6633    1.6198    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    0.4076   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.0584   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -2.4396   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -2.9279    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -2.2445    0.2284 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  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 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
  7 20  1  0
  8 21  1  0
 12 22  1  0
 12 23  1  0
 12 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