Monomers

Diethyl citraconate

Identifiers

IUPAC name
diethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6-
InchI Key
YPTLFOZCUOHVFO-SREVYHEPSA-N
SMILES
CCOC(=O)/C=C(\C(=O)OCC)/C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(/C)\C(=O)OCC
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
    4.6215    0.2021   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -1.1940   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -1.3683   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.5877    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    0.2746    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.7897   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.0347    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.2451    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311   -1.1205   -0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    0.5066    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    0.2618    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    0.5068   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    1.0029    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    0.6907    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.8261   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    0.0823   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -1.3821    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -1.9822   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -1.5540   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    1.0452    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -0.7611    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -0.4453   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022    1.0043   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    1.1876   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    1.8194    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.5294    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.5251    1.7646 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
 11 20  1  0
 11 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