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
-4.4847 0.2554 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 0.7437 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -0.1384 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 0.4475 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -0.2802 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1203 -1.4699 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 0.2528 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 -0.4948 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -0.0139 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 1.1648 -0.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -0.8051 0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 -0.3650 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -0.0417 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -0.8365 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 0.5884 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 0.6364 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 1.7687 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 0.7681 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -1.1852 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 1.2639 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -1.5207 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7703 -0.5988 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 0.7348 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6605 -0.8895 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 0.8980 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 -0.8716 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -0.0111 -1.2636 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