Monomers

2-(Oxiran-2-ylmethoxy)but-3-en-1-ol

Identifiers

IUPAC name
2-(oxiran-2-ylmethoxy)but-3-en-1-ol
InchI
InChI=1S/C7H12O3/c1-2-6(3-8)9-4-7-5-10-7/h2,6-8H,1,3-5H2
InchI Key
AHXZDKFSYLCESU-UHFFFAOYSA-N
SMILES
OCC(C=C)OCC1CO1
Canonical SMILES
C=CC(CO)OCC1CO1
Isomeric SMILES
C=CC(CO)OCC1CO1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H12O3
Heavy Atom Count
10
Molecular Weight
144.17
Exact Molecular Weight
144.0786
Valence Electrons
58
Radical Electrons
0
tPSA
41.99
MolLogP
-0.0513
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0

MOL File


     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2659    0.5158    2.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.4533    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.0672    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.0387    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.1171   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.2255    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.6198   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.2921   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -0.0593   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.9535   -0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.0863    3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -1.3957    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   -0.6907    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.9419   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    1.8082    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.3679   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    1.9163   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.6006   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -1.6581    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -0.7715    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.4647   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.0145   -2.6436 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  2  3
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  8  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers