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
5.8647 -0.8166 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -0.7733 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 0.4412 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 0.3548 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 0.1207 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 -0.0288 2.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 0.0480 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 0.1967 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 0.1175 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 0.2534 -1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 -0.1228 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -0.2170 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5831 -0.4850 1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 -1.2922 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 1.0903 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3729 1.7041 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 -0.3368 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2127 -1.8878 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 -0.3034 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -0.7874 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 -1.6603 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 0.2892 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -0.1381 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 0.3825 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -0.0278 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 -0.0846 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -1.5802 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6649 -1.4793 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -2.2621 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -0.9602 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 1.9696 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8819 1.0787 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 1.1093 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3874 1.5545 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 2.0181 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 2.5154 0.2633 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