Monomers
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
InchI
InChI=1S/C13H22O4/c1-10(2)8-9-16-11(14)6-7-12(15)17-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InchI Key
RPMOGNGFDKQDPK-VOTSOKGWSA-N
SMILES
CC(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CC(C)CCOC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)CCOC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.4736
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
39 38 0 0 0 0 0 0 0 0999 V2000
5.7221 1.0910 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2474 -0.0760 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -0.1975 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -0.3884 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 -0.5005 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 0.4918 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 1.5738 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 0.2906 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 1.2432 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 1.0769 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 1.9975 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -0.0704 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -0.2428 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0751 -1.6142 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 -0.1699 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 0.7746 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 -1.3627 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 0.7383 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 1.4067 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 1.9452 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 0.0327 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 -1.1058 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 0.7243 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5309 -1.2843 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 0.5017 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -0.6326 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 2.1544 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -2.3543 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 -1.8538 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0780 -1.5985 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3740 -0.5925 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4216 0.8751 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -0.8203 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 0.5716 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 1.8062 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 0.5737 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5920 -1.5302 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9750 -1.2747 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 -2.1998 0.8518 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
2 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
4 24 1 0
4 25 1 0
8 26 1 0
9 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
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers