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
   -6.2091   -0.6649    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7221   -0.6572    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.7434    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.8229    0.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    0.1036    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.7001   -0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.2779    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.4082   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -0.2110    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.6063    1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.9042   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -0.7368    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.6697   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    0.7196    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -1.6948    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.0637   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -0.1883    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.4094    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -0.8835    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7470    1.4710    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.0371   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.9744    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.1173   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.9322    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.4093   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439    1.4322    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.8527   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.4140   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.1146    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.2586    0.2389 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