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
6.0175 -1.4720 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 -0.3558 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -0.1201 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 1.0048 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 1.3431 0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 0.4563 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2591 -0.7148 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 0.8551 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 0.0019 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 0.3668 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 1.5156 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7409 -0.5640 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -0.3188 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 -1.6263 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 0.7324 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 0.0487 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 0.9455 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -2.4496 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 -1.4568 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1124 -1.2845 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -0.6334 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9840 0.1469 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -1.0767 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 1.8510 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 0.6460 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 1.8568 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -1.0038 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 -2.4560 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9319 -1.7957 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8269 -1.5742 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 0.7259 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 1.7533 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 0.4631 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 1.1459 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 -0.4653 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -0.3247 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 1.5205 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1948 0.7953 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 1.5172 -0.4807 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