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
4.4627 -1.9386 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 -1.4268 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -1.1670 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 -1.4211 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.6366 -0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -0.3600 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -1.2802 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -0.7797 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 -1.9519 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7158 0.1811 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 1.3855 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 1.0718 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 1.9747 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 1.6597 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 2.0530 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 -2.1792 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 -2.1311 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 -1.2014 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.6466 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -2.2840 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -1.4584 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7326 -0.3227 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -1.7633 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 -2.0801 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -2.9083 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -0.3639 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 0.4757 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 2.1375 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 1.8434 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4081 1.3757 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 3.0107 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 2.5866 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 0.9657 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 1.2872 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 1.6679 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0711 3.1147 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 1.5099 -1.3677 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