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
6.1654 -0.9304 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -1.0525 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0787 0.2931 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 0.0775 -0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 0.2648 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 0.6583 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 0.0299 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 0.2352 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -0.0019 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 -0.3968 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 0.2047 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 0.0179 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 -1.3873 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4968 0.3905 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 0.9487 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 1.2947 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8843 -0.6758 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 -1.9649 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 -0.2036 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9335 -1.4389 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 -1.7872 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 0.6436 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -0.3090 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 0.5713 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -1.4310 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2751 -1.6191 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 -2.1229 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9581 -0.4957 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 1.0678 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 0.9239 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 0.5531 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 0.9979 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 1.9663 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 2.2339 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8140 1.4959 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 0.9482 -1.4370 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