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
5.0792 -1.8443 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 -0.6067 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 0.4653 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -0.0395 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 1.0154 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 0.8140 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -0.3110 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 1.8890 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 1.8480 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 0.7894 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 -0.3385 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9219 1.0234 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 0.0289 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 -0.3817 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 0.6723 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 -1.1652 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6071 -0.0408 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3358 -1.7091 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -2.7163 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 -2.1432 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 -0.7930 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 0.8163 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 1.3352 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 -0.2564 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 -0.9047 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 2.8529 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 2.7991 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 0.0070 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 0.0113 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 -1.4812 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1651 1.2196 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 -0.0928 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4604 1.4059 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 -1.9526 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6732 -0.8195 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 -1.6339 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 0.4285 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 -0.8883 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8699 0.6972 -1.0622 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