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
   -5.1164   -0.7694   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    0.6520   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    0.7280    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    0.1149    1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.4763    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.4225   -0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.1768    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.2490    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -0.3867    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.3424    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    0.0407   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -0.5026    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880    0.2855   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2078   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124   -0.7004   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -1.2475   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -1.3729   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    1.2625   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647    1.1126   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    0.1953    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.7957    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.9828    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.0601   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.5574   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.3417    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    1.3648   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.3033   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    0.2784    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    0.1025   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -1.3106   -0.6670 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