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
   -6.1095   -0.2390    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.1695    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.9601   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -0.6482   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.3138    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.2939    1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.0029    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.0176   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.3017   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.2870   -1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    0.6224    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    0.9473    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -0.1821   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    0.2504   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -0.7980   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.8681    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299    0.6730    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.9987   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    0.5874    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -1.1696   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363   -1.8750    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    0.2537    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.2760   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    1.0693    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.8970   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.5272   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -1.0356    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    1.3537   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -0.2252    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    0.0155   -1.3428 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