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
5.3367 -0.5493 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 -0.8386 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 0.2023 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 0.3690 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 0.0377 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -0.4248 -1.8268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 0.2112 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -0.1240 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.0273 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 0.4889 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 -0.3366 -0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -0.1761 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4590 -0.6472 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 1.2791 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.9948 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 1.4892 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 -1.3925 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 0.3930 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4470 -0.5315 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -0.9462 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -1.8213 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.2206 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3610 0.6112 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -0.5262 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 -0.3457 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -1.7599 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -0.2459 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 1.5765 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 1.9485 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 1.4314 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -1.3669 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -0.4050 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -1.8780 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 1.9805 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 1.3312 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 2.1537 -0.0583 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