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
-3.8866 1.1986 2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 -0.0725 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 -0.4347 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 0.6972 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 0.4925 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 0.3056 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5462 0.3209 -1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 0.0935 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 0.0604 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -0.1528 -2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 -0.3099 -3.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -0.1963 -2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 -0.4033 -2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 2.0779 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 1.2022 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 1.2559 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7207 0.0470 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -0.8751 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -0.6667 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 -1.3307 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 1.6670 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 0.7901 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -0.0439 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 0.1960 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 -0.9936 -3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2604 -0.8919 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 0.6012 -3.3086 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