Monomers
4-O-butyl 1-O-methyl (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-3-4-7-13-9(11)6-5-8(10)12-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InchI Key
WXDKFJRADUJSAK-AATRIKPKSA-N
SMILES
CCCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCCOC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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
27 26 0 0 0 0 0 0 0 0999 V2000
-5.0684 0.1856 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.3795 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 -0.0263 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -0.6547 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3417 -0.4370 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 0.8257 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 1.7958 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 1.0273 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 0.0384 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 0.2641 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 1.4200 0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 -0.7915 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 -0.6141 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 0.8292 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 0.8120 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5780 -0.6461 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 -0.0614 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -1.4998 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 1.0855 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 -0.4481 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -1.7524 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -0.3096 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 2.0362 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 -0.9683 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3420 -0.4159 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5588 0.2262 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6796 -1.5413 0.4236 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
3 20 1 0
4 21 1 0
4 22 1 0
8 23 1 0
9 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers