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
   -4.6093    0.6496   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -0.0433   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.9824   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.3300    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -1.1506    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -2.3854    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -0.5860    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -1.3588    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.8335    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.5545    1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5249    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.1688    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434    0.5768    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    0.7431   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    0.5246   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.7614   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    0.2785   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.6668   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.6978    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.3997    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.8541   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.4726    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -2.4105    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.1375    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    2.2356    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    1.1681    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.4604    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    0.8089   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.6287   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.1530   -1.3891 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