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
6.0242 0.5067 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 0.7683 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -0.5048 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -0.3830 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.5078 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 -0.7457 2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 -0.3741 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 -0.1254 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 0.0105 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 0.2475 -1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8068 -0.1186 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 0.0007 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 1.3781 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -1.0137 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -0.1977 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -1.6884 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2887 -0.5676 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2284 0.7314 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6866 1.0828 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 1.1409 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 1.5473 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -0.7130 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -0.4839 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -0.0177 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 1.4640 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 2.1832 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6989 1.3808 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -0.7065 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -1.9865 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 -1.0836 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 0.7646 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 -0.8683 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8627 -0.7021 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 -1.2932 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -2.4082 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1019 -2.2513 0.1298 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