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
   -4.4787    0.7624   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -0.4686   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.2760    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.0656    1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.6621    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -1.7760    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.1550    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -0.8442    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.3018    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.8235    1.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.9524    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -0.4621    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.8471   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.6498   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601    0.7507   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    1.6628   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.8026   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -0.6626   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -1.3543   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    0.5984    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -1.1431    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.7955    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -1.7932    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -1.1837    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -0.2793    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    1.6399    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    1.2158    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    1.3986   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    0.6564   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -0.3548   -1.7433 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