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
-4.3613 -1.4510 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1076 -0.6881 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 0.5679 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 1.4881 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.0771 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 0.1895 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 -0.3488 -2.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -0.1896 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 0.3616 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.0086 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 -0.8337 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 0.5539 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 0.1576 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -2.4691 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -1.4803 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 -0.9393 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2878 -1.4223 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -0.6407 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 1.1378 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 0.3222 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 2.0044 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 2.3693 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 -0.9058 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 1.0648 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 -0.1734 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -0.7086 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3443 0.9652 1.8159 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