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
-4.8542 -0.2937 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 -0.6815 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -0.2168 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.5670 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 -0.0101 -0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -0.2969 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0377 -1.0360 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 0.2108 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 -0.0763 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 0.4402 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 0.1606 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 1.2515 1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 1.7737 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -1.0108 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4566 -0.3353 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.7136 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -1.7896 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -0.2250 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.7683 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 0.8610 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3829 -1.6619 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -0.1895 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 0.8370 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -0.7112 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 1.6911 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 1.1586 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 2.8332 2.7109 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