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
    5.8823    0.5166   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.7162   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.5972   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.5705    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006    0.2479    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.9989    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.2708    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5039    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -0.4662    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.3189    1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -1.2340   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -1.4094   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.2597   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.9924   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -0.2970    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    1.4380   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    0.1362   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.5445    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.0372   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -0.8954    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -1.3388   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.9302    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.1931   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -1.6360    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655   -2.3519   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -0.0387   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.5594   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.6453   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097    1.6216   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.9367    0.8802 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