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
    6.1811    0.1382    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.0141    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -0.6649   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -0.8821   -0.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    0.1124   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    1.2976   -0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2685   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6583   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.2563   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -0.9664   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    1.1511   -0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    0.7558   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889   -0.1086    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0412   -0.5528    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    0.6191   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    0.8213    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.8891    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.6962    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    0.9525    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.0905   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -1.6678   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -1.3048   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    1.7045   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    1.6521   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942    0.2184   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.4537    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -1.0162    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6997    0.2782    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -1.4329    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -0.8872    1.8842 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