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
3.9400 0.3115 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 0.0320 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 0.7574 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 0.3217 -0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 1.1398 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7057 2.3520 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 0.6091 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 1.3789 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 0.7995 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1487 1.5363 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -0.5430 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6685 -0.9947 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -0.7751 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 -0.2098 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 -2.4757 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 0.5927 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9353 -0.5796 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 0.5805 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 1.1442 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 -1.0812 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 0.2709 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 1.8379 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 -0.4494 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7249 2.4146 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 -1.7296 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1921 -0.0123 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 -0.3774 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 -0.9185 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 0.2302 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6818 0.6073 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -3.0799 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 -2.7795 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 -2.7119 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 1.4279 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 -0.3372 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 0.7102 -1.3103 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