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
-5.5947 -0.0724 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 0.1951 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 -0.4516 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -0.1416 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -1.1140 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4069 -2.3080 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -0.7666 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 0.5090 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 0.9412 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 2.1692 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 0.0770 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.4877 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -0.0554 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -0.0028 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 0.1510 1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9608 -0.6285 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -0.6206 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 0.9101 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 1.2736 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 -0.2488 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 -1.5172 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -1.5741 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 1.2695 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 1.5946 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6508 -1.0379 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 0.6287 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -0.1928 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -0.1830 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 0.7297 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8018 -0.9816 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 0.8284 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 0.7630 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 -0.6313 2.5686 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