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
4.6985 -1.4002 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4764 -1.5124 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -0.5419 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 0.3843 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -0.6086 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 0.2686 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 1.1373 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 2.3717 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 3.3890 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 2.0600 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 0.6134 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 -0.3285 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -1.7060 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 -2.6926 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 -1.8946 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 -0.6147 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 -2.0956 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -2.3182 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 1.0147 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 1.4545 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 0.6428 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 2.8274 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 3.2825 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 4.4360 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 3.3105 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 2.6582 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 2.3612 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 0.3895 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 0.4957 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -0.3860 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2251 -2.0244 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 -2.7758 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3255 -2.4411 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -3.7010 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -1.3300 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 -2.9805 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -1.7453 1.8109 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