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
-5.6768 -1.0493 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 -1.0540 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 -0.7650 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -0.7376 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 0.3838 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 1.4170 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 0.3654 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 1.4614 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 1.4841 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 2.5337 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 0.3570 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 0.4571 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 1.5225 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 -0.8329 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 0.8246 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -1.7608 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -0.1714 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1141 -1.9492 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -0.9969 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -2.0500 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -0.2212 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 0.2675 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -0.5138 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 2.3856 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5535 1.2236 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 2.5248 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 1.6729 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -1.3724 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 -0.6108 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 -1.4995 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 0.2385 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 1.8909 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 0.6166 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -2.2464 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 -1.2233 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8577 -2.5726 0.1034 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