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
-5.8782 -1.1089 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 -1.2771 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 0.0315 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 -0.0520 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 0.7142 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 1.4887 -1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 0.6067 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4012 -0.2153 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 -0.3366 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 -1.1302 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 0.3953 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 0.3084 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -1.0856 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.7474 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 1.2644 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 0.4836 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -2.1212 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3041 -0.4029 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -0.7727 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9185 -1.4915 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -2.1231 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 0.7766 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 1.2395 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -0.8120 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 -1.8211 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -1.0076 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 -1.3432 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 -0.0592 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 1.0924 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 1.6348 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 1.2818 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 2.2810 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8582 1.0296 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 1.0054 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 1.1532 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 -0.3740 1.7087 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