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
3.7472 3.4215 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 2.6767 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 2.0095 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 2.1206 1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 1.2479 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 0.5501 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 1.0729 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 0.2977 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 0.8646 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -1.1232 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.7683 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -0.9052 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -1.3400 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -1.0982 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 -2.7935 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 3.9060 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 3.5859 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 2.5614 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 0.7366 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0061 0.8273 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 2.1256 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 0.3644 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 0.8039 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 0.3001 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 1.9202 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -1.6973 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -1.1245 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -2.3204 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 -2.6017 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -1.0157 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.7654 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 -2.0653 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -0.3535 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7010 -0.9274 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 -3.4666 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -2.9849 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -3.0420 -0.4807 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