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
5.7355 -1.1139 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -0.9167 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 0.1016 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 0.2028 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 1.4204 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 2.4091 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 1.5488 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4506 0.5346 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 0.7252 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 1.8587 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -0.3597 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 -0.2183 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 -1.5599 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 0.7809 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 0.2327 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 -0.3042 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1615 -0.8477 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 -0.4022 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9460 -2.1607 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -1.8488 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -0.5551 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 1.0872 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 2.5147 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 -0.4415 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7597 -1.5866 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -2.3584 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -1.6412 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 0.4323 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 1.7843 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 0.7668 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -0.2152 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 -0.0225 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 1.3410 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 0.0283 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 0.1710 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 -1.3880 -1.7830 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