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
-2.1922 -1.5519 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -1.7789 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 -0.9746 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 -1.3181 -0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -0.3079 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 0.8255 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 -0.6356 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 0.1546 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 1.5373 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 2.2701 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 2.1615 0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 3.5211 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -1.1427 -1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -2.2709 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 -1.7486 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7676 -0.5254 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -2.8676 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -1.4780 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 0.0888 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -1.6925 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6508 -0.3519 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 3.6656 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 3.9796 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 4.0746 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 -2.0792 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 -0.3167 -2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 -1.2381 -1.8743 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