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
5.7910 -0.0154 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 -0.3616 1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 -0.3943 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -0.7023 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 0.1371 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 1.2459 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 -0.3094 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 0.4432 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 -0.0392 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.1573 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 0.7499 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9252 0.2979 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 1.2365 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 0.2763 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -1.3397 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 -0.9371 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2496 0.5348 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 0.5808 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -1.3769 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 0.4298 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 0.6288 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -1.2771 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9439 1.4305 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 -0.7187 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 2.2670 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8297 0.9373 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 1.1273 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 1.2949 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 0.1266 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 -0.4549 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 -0.7813 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -2.1720 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -1.7077 -1.2680 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