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
5.7975 -0.8682 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2544 0.3702 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 0.4429 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -0.7561 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -0.7533 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 0.2016 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 1.1804 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5292 0.1531 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 1.0802 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 0.9985 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 1.8681 1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -0.0700 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -0.1803 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 -1.4588 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 0.9903 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 -0.3680 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 0.4387 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 -0.5469 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.3829 -2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.5161 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 1.2999 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 1.3506 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 0.4650 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 -0.8739 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -1.6894 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 -0.6937 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 1.9377 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -1.6044 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0789 -1.4490 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9631 -2.3522 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 1.8233 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 0.6648 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 1.2885 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2885 0.5816 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3210 -0.8004 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -1.1199 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 0.5722 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3889 1.2803 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.5043 0.9289 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