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
   -5.1316   -0.3791    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    0.1939   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.7056   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.9787   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.0176   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285    1.1851   -0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.3466   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    0.5805   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.2135    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.9804    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.1837    0.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    0.9015    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    0.0067   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.2191    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519   -1.2476    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6117    0.3719    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -0.7770    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    1.2020   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.2867   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528   -1.6266   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.1902   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -1.3768   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    1.6157   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    0.5055    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    1.8861    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -1.0001   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    0.4556   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.0073    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084    0.4931   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.2434    0.1797 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