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
-3.7560 -1.2368 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 -1.2450 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 -0.0640 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -0.1899 -0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 0.7385 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 1.7294 0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 0.6065 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 1.4891 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 1.2947 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 2.1552 0.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.1998 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9607 -0.0184 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 -0.0852 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.2027 -2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -1.2894 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 2.7050 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 -0.0500 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6927 -0.9039 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 -0.6332 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 -2.2651 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -1.1916 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -2.1970 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 0.8521 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -0.2609 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5901 0.8036 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 -0.3347 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 0.8673 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2268 -2.0967 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -0.8377 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -1.5464 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -2.1434 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -1.5645 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 -1.1675 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 2.4966 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 3.2909 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 3.3677 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -0.4398 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 -0.6286 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 0.9959 -1.5112 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