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
5.7931 -1.4560 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3222 -1.2787 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 -0.0207 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 0.0141 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -0.0568 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 -0.1504 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0325 -0.0230 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 0.0781 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 0.1118 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 0.2069 1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 0.0420 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 0.0816 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5379 -1.0597 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 1.3978 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 -0.0194 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 1.2150 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3108 -0.4822 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 -2.0021 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -2.0639 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -2.1426 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -1.1722 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.1069 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 -0.0802 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 0.1351 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8673 -1.9266 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6227 -0.7551 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5597 -1.3705 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 1.4292 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 2.1912 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5805 1.6199 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 0.2775 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 0.6677 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 -1.0295 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 1.5663 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 2.0235 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 1.0871 1.2314 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