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
-4.3039 1.6943 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 1.0198 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 -0.3387 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 -0.1395 -0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -0.7933 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -1.6126 1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -0.5263 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -1.1425 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -0.8378 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -1.4012 1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 0.0783 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 0.3884 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 0.0491 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 0.3278 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 1.8643 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 -2.1402 1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -0.8294 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 0.9372 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 2.1137 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 2.4912 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3546 1.6543 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8402 0.9169 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -1.0676 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 0.1823 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 -0.1954 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -1.0456 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 0.5461 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 -0.6156 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5903 0.9483 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1030 0.7967 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 2.2155 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 2.4593 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 2.0604 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -1.6507 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -3.0103 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9541 -2.5374 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 -0.6547 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 -1.9237 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 -0.2813 -2.3132 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