Monomers
CID 92015609
Identifiers
IUPAC name
dibutan-2-yl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h8,10-11H,6-7H2,1-5H3/b9-8-
InchI Key
NGFDARIFSMXECL-HJWRWDBZSA-N
SMILES
CCC(OC(=O)/C=C(\C(=O)OC(CC)C)/C)C
Canonical SMILES
CCC(C)OC(=O)C=C(C)C(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C(/C)\C(=O)OC(C)CC
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
2.6161
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
-4.7423 -1.7175 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 -0.2236 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 0.4979 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 0.1384 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 0.9733 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 2.1549 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 0.5885 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 1.3833 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.9104 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 1.6673 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -0.3844 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -0.8526 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 -1.3583 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 -0.2258 1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 -1.9964 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 2.7827 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 0.4374 1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 -2.0586 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4700 -2.1422 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -2.0995 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 0.0373 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8267 0.0976 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 1.5873 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -0.4393 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.0412 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 -1.6012 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -2.2660 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 0.7431 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -0.4527 2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 -0.0578 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 -2.7411 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -2.5209 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 -1.6942 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 3.3172 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 2.8861 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 3.3131 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 0.4000 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 -0.4445 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 1.4019 2.5219 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 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
8 16 1 0
3 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
2 22 1 0
3 23 1 0
7 24 1 0
12 25 1 0
13 26 1 0
13 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