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
-4.9981 0.3034 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -0.8503 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -0.3618 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 0.4385 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 0.8541 0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 0.0300 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -1.2065 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 0.5358 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 -0.2949 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9636 0.2217 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 1.4614 -0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 -0.6181 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 -0.0856 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0760 0.6342 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 1.1853 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9797 0.0012 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -1.3688 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 -1.5461 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -1.2709 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 0.2324 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 1.3825 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3197 -0.0792 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 1.5928 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 -1.3528 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 0.0529 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3755 0.8934 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 -0.7846 -0.0594 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