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
-4.0244 -0.4266 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -0.6963 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 0.3874 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0971 0.2148 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 0.0486 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 0.0782 -0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 -0.1252 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -0.2887 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 -0.3281 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 -0.2221 -0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 -0.5184 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 -0.5698 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 1.7038 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 0.6439 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -0.8891 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -0.9142 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.5747 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 -1.7079 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 0.3753 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -0.1254 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 -0.4119 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -1.6032 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -0.1928 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4550 0.0239 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 2.3519 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6836 1.5280 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 2.2386 -0.8785 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