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
   -4.4982   -1.1092   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -1.0693    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.0347   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.1903    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    0.0440   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.2489   -1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.2100    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0567   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    0.2138    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.5096    1.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    0.0437   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615    0.1968    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    1.3648   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.7010   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -0.1026   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -1.5750    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -2.0318    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -0.9402    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.2206   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.4624    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.1953   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874    1.2731    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -0.3561    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -0.2671   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.7054   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    2.1641    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    1.3477    0.4060 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