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
-3.6479 -1.6131 2.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 -0.8603 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 -0.6229 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.1241 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 -0.3588 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 -1.5249 -0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 0.4455 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 -0.0044 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 0.8531 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 2.0060 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 0.4364 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 1.2361 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 0.6592 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 0.4765 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 1.6020 -2.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4036 -1.3572 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 0.0223 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1970 -2.3109 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -2.1587 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0076 -0.9513 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 0.1387 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 -1.3258 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 -1.6178 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 1.4330 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 2.2052 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 -0.2660 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9085 1.4073 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 0.9680 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7484 -0.6064 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 0.9236 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 2.3042 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 2.1678 -3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 0.7199 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -2.1655 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -1.5359 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3104 -1.4402 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3444 -0.1493 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4929 -0.3840 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 1.1245 -0.1314 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