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
3.4951 -2.8589 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 -2.0815 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -1.2675 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -0.3777 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -0.4692 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -1.3260 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 0.4746 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 0.4522 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 0.4302 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -0.2470 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 1.4810 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 1.4945 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 2.6277 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 0.2594 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 1.9096 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2367 -0.3606 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5198 -3.9408 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -2.4979 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 -2.6329 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 -2.7764 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 -1.4213 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.9570 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0888 1.2119 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -0.4998 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8883 2.2941 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 3.5426 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 2.8024 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 -0.4776 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 -0.1829 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 0.4820 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 2.2713 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 1.0903 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 2.7701 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9359 -0.2091 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -0.6915 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 0.6815 -0.8320 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