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
    6.1118   -0.0384   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.3469   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    0.8913   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.5524   -0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.1304    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -0.4945    1.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.4517    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.0765   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.3747   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.0004    0.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.0183   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -0.2634   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    0.4040    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    0.1201   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651   -0.3121   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.6368    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.0425   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.9410   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.9496    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    1.5380   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.4831    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.9878    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.4677   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    0.2072   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.3305   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.4926    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.0113    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408   -0.9228   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234    0.8549   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421    0.2106    0.9479 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