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
5.8322 -0.4647 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 -0.3598 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 0.3294 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 0.4313 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 1.5854 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 2.6544 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 1.6079 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 0.5121 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 0.5924 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 1.7056 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 -0.5051 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -0.4459 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 0.4611 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 -1.8679 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 0.0482 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.5154 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 0.4473 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2873 -0.5823 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 -1.3169 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -1.3889 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 0.1913 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 1.3163 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 2.5375 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 -0.4299 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 0.0352 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 0.4823 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 1.4752 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -2.3361 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 -1.8810 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -2.4938 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 1.1317 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.2137 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 -0.4978 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -0.5664 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 -1.5532 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1826 -0.1259 -1.7696 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