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
   -5.5091    0.4381    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.0994    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    0.8482   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.5134   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.3526   -1.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    0.5475   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    0.0043   -2.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.1685   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.0719   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.2123    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.3104   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.2211    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -0.5179    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -0.4116    1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.0710    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.5085    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579    0.2158    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.1952    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -1.0765   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.8716   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    0.9150   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.1247   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.4389   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.0279    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.7734    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.1845   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -1.5665    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011   -1.2985    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.4838    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5238    2.4453 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