Monomers
2-Propenoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Identifiers
IUPAC name
(5-methyl-2-propan-2-ylcyclohexyl) prop-2-enoate
InchI
InChI=1S/C13H22O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,1,6-8H2,2-4H3
InchI Key
XJBRSZAYOKVFRH-UHFFFAOYSA-N
SMILES
C=CC(=O)OC1CC(C)CCC1C(C)C
Canonical SMILES
CC1CCC(C(C1)OC(=O)C=C)C(C)C
Isomeric SMILES
CC1CCC(C(C1)OC(=O)C=C)C(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O2
Heavy Atom Count
15
Molecular Weight
210.317
Exact Molecular Weight
210.162
Valence Electrons
86
Radical Electrons
0
tPSA
26.3
MolLogP
3.1764
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0
MOL File
RDKit 3D
37 37 0 0 0 0 0 0 0 0999 V2000
5.1753 -0.3747 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.1013 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.3664 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -1.2619 0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 0.0826 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -0.4399 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 -1.2286 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3939 -2.0552 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -3.1219 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 -1.1297 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 0.3138 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 0.6010 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 2.0015 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 2.2559 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 2.9754 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 -0.0563 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -1.1380 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 0.8542 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 -1.2162 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -0.5424 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 -1.8746 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 -2.5567 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 -4.0009 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -3.4754 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -2.8344 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -1.3424 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 -1.2970 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3625 0.6616 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 0.8888 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 0.5497 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 2.1763 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 1.8484 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 1.9173 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 3.3749 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 3.9877 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 2.6273 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 3.0947 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
12 6 1 0
1 16 1 0
1 17 1 0
2 18 1 0
6 19 1 0
7 20 1 0
7 21 1 0
8 22 1 0
9 23 1 0
9 24 1 0
9 25 1 0
10 26 1 0
10 27 1 0
11 28 1 0
11 29 1 0
12 30 1 0
13 31 1 0
14 32 1 0
14 33 1 0
14 34 1 0
15 35 1 0
15 36 1 0
15 37 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers