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
5.9582 0.7624 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 0.3268 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 0.2881 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -0.1446 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -0.1836 0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 -1.0350 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -1.8133 -0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -1.0263 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 -0.2068 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 -0.1998 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -0.9795 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 0.6522 0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8587 0.5727 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3028 -0.8505 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6980 1.5522 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9513 0.8744 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 -1.0331 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 0.3908 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0003 0.4038 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9800 1.8754 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3046 1.1076 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 1.3095 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 -0.3785 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 0.6509 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -1.1235 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 -1.7014 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 0.4567 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 -1.3824 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3977 -1.3670 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 -0.8508 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 1.3918 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3812 2.5748 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 1.4101 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 -0.1003 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 1.6001 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 1.3017 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.8572 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 -1.0519 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -1.1731 0.3762 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