Monomers

2-Butenedioic acid (2E)-, 1,4-dipropyl ester

Identifiers

IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
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

 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.1724    0.9537   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.4313   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -0.4738    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.2154    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -0.9641    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.0006   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.5737    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.3395    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -0.9769    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -1.7157   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    0.1204    1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    0.7378    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    1.3617    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    0.4244   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    1.0357   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    1.6915   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.0782   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -0.6669   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -1.1794   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.3049    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -1.4804    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.3163    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -2.2197   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    1.5532    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0333    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    1.8924    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1873    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392   -0.4976   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    0.8874   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    0.1566   -1.3254 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
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers