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
   -3.8633    0.3133    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.5150   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.4365   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.3392    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -0.0814    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    0.0583   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.0153    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.2373    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.4693   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    0.4883   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    0.7052   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.9348   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -1.8447   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.3713    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -0.0219    2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520    1.2925    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.2765   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    1.5620   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.2901   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.1403    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    0.2556    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.0275   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    1.7446   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.2529   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -2.6064   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -2.0348    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.9821   -0.9981 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