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
    5.0652   -0.4699    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    0.9855    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562    1.3047   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.5888   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    0.6488   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    1.4004    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -0.1249   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.0152    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.7654    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.5099   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -0.6742    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -1.3636    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.9301   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.5834   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -1.0239   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267   -0.9385    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623   -0.5630    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    1.3419    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155    1.6109    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    2.4033   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    1.0439   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305   -0.7764   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    0.6238    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -1.0801    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -2.4666    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -1.1805   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194   -1.4122   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508    0.9891   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    0.7700    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268    0.9997    0.3325 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