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
4.0243 0.5055 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 0.6757 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -0.2221 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -0.0520 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -0.9772 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 -2.1200 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 -0.7163 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 0.4578 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 0.6742 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9105 1.7839 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 -0.3406 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 -0.1497 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -1.0117 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 -0.7846 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -0.3516 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 1.5630 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 -0.0526 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 -0.5546 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 1.1008 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 0.7338 -3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 0.3529 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 1.7354 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 -1.2808 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -1.5073 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 0.9055 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1249 -2.0926 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -0.7205 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1753 -1.4568 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3662 -1.0305 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 0.2534 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6695 -1.4004 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6770 0.0797 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 0.2454 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 2.4839 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 1.7816 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 1.3384 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7035 -0.7060 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 -0.1656 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 1.0226 0.7698 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