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
-5.8579 0.9053 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2327 -0.4262 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -0.3831 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1039 0.7149 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 0.8534 0.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -0.1806 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -1.2572 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -0.0609 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4097 -1.0324 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -0.8798 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 -1.8059 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 0.3001 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 0.4440 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 -0.5688 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4800 0.4139 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 1.8534 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 -1.5554 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7781 1.6462 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 0.8000 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 1.3273 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -0.6246 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -1.3865 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 -0.2005 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 1.6734 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 0.5562 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 0.8869 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -1.9704 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 -1.4051 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6099 -1.0115 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 -0.0389 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5695 0.2297 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.2785 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3618 1.4427 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 1.7952 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 2.5678 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 2.0904 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -2.2478 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6041 -2.0797 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3817 -1.1069 -1.7111 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