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
4.3428 0.1121 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 -0.9603 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 -0.6952 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 -0.7184 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 0.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 1.4674 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 0.3336 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 1.3717 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 1.3298 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 2.3503 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 0.2025 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8910 0.2089 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 -1.1696 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 0.5595 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 1.1907 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -1.7690 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 0.0589 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 1.1383 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2814 -0.0624 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8034 -0.9966 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 -1.9289 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 0.3005 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 -0.6099 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 2.2859 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 -1.9052 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -1.4838 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -1.1563 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 1.6365 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 0.2280 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 -0.0052 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 0.6964 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 1.6127 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 2.0480 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -1.3515 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 -2.0578 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 -2.6467 -0.9994 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