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
5.6513 0.6231 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -0.6531 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 -0.6365 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 -0.4967 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -0.4917 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 0.4968 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 1.4458 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 0.4555 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 1.3775 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 1.3286 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 2.1768 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2994 0.3032 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 0.1522 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 0.0109 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.0925 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 1.3085 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 -1.8902 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5889 0.9440 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9138 0.5304 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 1.4440 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 -0.6633 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 -1.5365 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 0.2209 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 0.3974 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -1.4179 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 -0.3696 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 2.1670 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 -0.2756 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 -0.7456 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 0.9863 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -1.1995 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 -1.0002 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -1.9787 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 2.1548 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 0.9370 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 1.6239 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6958 -1.6398 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 -2.2887 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 -2.7087 0.5502 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