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
-5.7704 -1.0168 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 -0.4182 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.5596 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 0.1655 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.0525 0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 0.4921 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 1.0314 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 0.3460 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 0.7718 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 0.6134 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 1.0013 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 0.0209 0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7101 -0.1344 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 -0.8215 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4915 1.1396 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -1.0710 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 1.0017 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 -0.2673 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7838 -1.4113 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 -1.8802 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 -0.9721 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -1.6594 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -0.3108 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 1.2466 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -0.2610 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.1257 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8834 1.2310 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0099 -0.5889 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 -0.2962 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 -1.9006 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 1.9318 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 1.4676 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4483 0.9388 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 -1.9663 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -0.5362 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2563 -1.3698 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 1.6479 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 1.4271 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 1.0405 -0.9150 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