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
-4.2359 2.0303 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 0.6527 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 -0.3649 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -0.3448 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -0.0704 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 0.1808 -2.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 -0.0778 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 -0.3415 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 -0.3402 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -0.5875 2.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -0.0605 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9251 -0.0358 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 0.9624 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 0.3250 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -1.4035 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -1.7164 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 2.2435 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 2.0437 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 2.8268 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 0.4952 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 0.5861 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 -0.1212 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 0.1404 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 -0.5656 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4117 0.6557 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 1.9873 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 0.9508 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 0.0710 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 1.4227 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -0.1446 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -1.4031 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -2.1684 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 -1.5730 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 -2.3144 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 -1.6274 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -2.3134 0.6261 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