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
3.2470 -3.0086 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.9225 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 -0.8106 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 0.2085 0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3455 -0.8298 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 0.2225 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 0.9734 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 2.3291 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 3.1073 -2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 2.2918 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 1.1838 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -0.0587 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -1.0009 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1621 -1.2806 2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -2.3557 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 -3.8315 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 -3.1003 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 -1.8627 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 0.9987 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 0.4574 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 1.1082 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 2.8491 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 2.9646 -3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 2.7282 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 4.1713 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 3.2527 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 2.2685 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 0.9154 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 1.5010 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -0.5874 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -0.5938 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 -0.5385 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -1.3186 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -2.2932 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -2.4427 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -2.5501 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 -3.1455 1.3858 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