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
4.4969 -1.4142 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 -0.7635 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 0.4965 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 0.2891 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 0.8356 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 1.5576 -0.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 0.5739 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3388 1.1209 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 0.8705 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 1.3646 -2.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 0.0646 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -0.1789 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 1.1147 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -0.9889 -1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -1.0080 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 1.1786 2.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -2.2866 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 -1.8360 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -0.6974 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 -1.4731 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 -0.4626 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1455 1.1644 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 -0.0670 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 1.7601 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 0.9392 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 1.4509 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 1.8463 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 -0.5329 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2732 -2.0445 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -0.9372 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 -0.3028 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 -1.4400 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -1.7732 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 1.9553 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 1.7194 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 0.4877 3.4402 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