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
-4.7330 1.4635 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7785 -0.0462 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 -0.7429 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 -0.3314 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 -1.2246 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -2.4345 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2047 -0.8484 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 0.3970 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 0.6879 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 1.8789 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 -0.3368 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 -0.0001 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -0.5353 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 -0.2581 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -0.7302 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 1.5010 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 -0.3243 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 1.7868 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6031 1.8532 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 1.9070 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 -0.2773 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -0.3641 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 -1.8219 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -1.6409 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 1.0659 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -0.0608 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 -1.6426 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1989 0.7245 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 -0.3578 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 -1.0280 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 -0.1793 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -1.7497 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 -0.8724 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5139 1.5863 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 1.2508 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 2.4463 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6629 -0.1521 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 -1.1577 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 0.5681 -2.0775 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