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
5.7071 0.7396 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -0.1489 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.1055 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -0.5973 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -0.5585 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 0.5595 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5162 1.6642 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 0.4872 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -0.6414 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -0.6882 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 -1.7761 -0.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 0.4478 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 0.4375 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -0.4451 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 1.8655 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4288 0.0039 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -1.5227 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8041 0.8963 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 1.7106 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 0.2534 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 0.2723 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4349 -0.8057 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 0.8748 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -1.6436 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 0.0117 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 1.4056 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 -1.5522 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3101 -0.1411 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 -1.4941 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 -0.2811 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 2.4966 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 1.9732 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 2.1939 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7507 -1.0602 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3582 0.5857 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 0.1796 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8697 -1.5240 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3007 -2.2869 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 -1.7862 -0.5420 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