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
    4.4883    1.3238   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.3730    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -0.9542    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.0641    0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -0.7017    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.1664   -1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -0.9353    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -0.5817   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -0.8003    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -1.3366    1.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.4108   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549   -0.5785    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -0.0137   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    1.4556   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.8442   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    1.8263   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    2.1525   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    0.2587    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.8997    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -1.6388    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.4404   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.4021    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.1259   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -0.0730    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -1.6806    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.4797   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -0.1334   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    2.0156   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    1.4649   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.9027   -1.8550 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