Monomers
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-6-9(2)15-10(13)7-8-11(14)16-12(3,4)5/h7-9H,6H2,1-5H3/b8-7+
InchI Key
DOODKKRHOMUQLP-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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
36 35 0 0 0 0 0 0 0 0999 V2000
5.9736 0.7314 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 0.8385 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 -0.4296 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -0.2638 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 -0.4045 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -0.6778 1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 -0.2453 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 0.0367 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 0.1836 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 0.4567 -2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 0.0239 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 0.1290 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 1.5031 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -0.0729 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 -0.8668 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 -1.5448 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 -0.2006 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 1.5701 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1771 0.8672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 1.6925 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 1.0929 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 -0.6660 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -0.3699 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 0.1632 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 2.1479 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 1.9653 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 1.4993 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 -1.1745 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 0.3708 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 0.3488 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.7598 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9609 -0.3735 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 -1.1521 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 -2.3778 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 -1.1631 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 -1.8781 -0.3406 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
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 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
16 34 1 0
16 35 1 0
16 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers