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
4.3471 0.4587 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 0.0342 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8459 -0.2553 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 -0.6613 1.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -0.1080 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 -0.3928 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 -1.6039 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -2.0004 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 -3.3634 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 -0.9058 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 0.3072 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5305 0.7450 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 1.5491 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 2.2003 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 2.6474 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 0.6783 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 0.6031 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 -0.1067 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -0.7422 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 -1.2777 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -2.3889 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -1.9886 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -3.5286 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -4.1059 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -3.5222 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 -1.1431 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 -0.6713 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 0.0378 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 1.1063 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 1.4262 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 0.9209 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 3.0699 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 2.6434 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3025 1.5519 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 2.3243 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 2.8803 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 3.5818 -1.0343 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