Monomers
CID 14615303
Identifiers
IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources
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
1.0573
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
-2.8512 0.0965 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -0.3631 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -0.6153 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 0.5169 0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.5993 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -0.4435 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 1.7847 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 1.9703 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 1.0930 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3824 1.5433 -1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 -0.1929 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -0.9828 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -1.2139 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 0.7522 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 -0.7552 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 0.6230 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 0.3671 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -1.3148 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2089 -1.3996 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 2.6418 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 2.9932 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 -1.5276 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -0.3421 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -1.7434 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3133 -1.6042 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 -0.4061 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 -2.0768 1.8441 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 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
3 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
7 20 1 0
8 21 1 0
12 22 1 0
12 23 1 0
12 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