Monomers
4-O-butan-2-yl 1-O-propan-2-yl (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-butan-2-yl 1-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C11H18O4/c1-5-9(4)15-11(13)7-6-10(12)14-8(2)3/h6-9H,5H2,1-4H3/b7-6+
InchI Key
KHSBEDXYDNVPBS-VOTSOKGWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(C)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H18O4
Heavy Atom Count
15
Molecular Weight
214.261
Exact Molecular Weight
214.1205
Valence Electrons
86
Radical Electrons
0
tPSA
52.6
MolLogP
1.8359
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
33 32 0 0 0 0 0 0 0 0999 V2000
-2.9935 0.8357 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 -0.1943 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -0.7611 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 0.2198 -0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 0.5087 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 -0.2025 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 1.5248 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 1.9317 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 1.5081 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 2.0296 -1.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 0.5195 -0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.0650 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 0.1331 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6542 -1.3913 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -1.8722 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 1.0259 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0125 0.5038 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 1.7795 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -1.0625 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 0.2266 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -1.2330 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 2.0408 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 2.7559 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3837 0.6092 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.8861 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3717 0.4958 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 0.7631 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -1.5334 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 -1.8875 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -1.9274 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -1.4934 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -2.6641 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 -2.3676 -0.1236 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
12 13 1 0
12 14 1 0
3 15 1 0
1 16 1 0
1 17 1 0
1 18 1 0
2 19 1 0
2 20 1 0
3 21 1 0
7 22 1 0
8 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers