[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate

C13H24O2 — CID 58788414

IUPAC[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)C
InChIInChI=1S/C13H24O2/c1-9-6-7-11(13(3,4)5)12(8-9)15-10(2)14/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-/m1/s1
InChIKeyPEOGCCDXNOXJOX-YUSALJHKSA-N
MW212.33 g/mol
LogP3.40
Rot. Bonds1

About [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate

[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate (PubChem CID 58788414) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
PubChem CID58788414
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)C
InChIInChI=1S/C13H24O2/c1-9-6-7-11(13(3,4)5)12(8-9)15-10(2)14/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-/m1/s1
InChIKeyPEOGCCDXNOXJOX-YUSALJHKSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate
CID 102202477
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
CID 53446928
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate (CID 58788414) is [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate is CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)C.
What is the InChIKey of [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate?
The InChIKey is PEOGCCDXNOXJOX-YUSALJHKSA-N. The full InChI is InChI=1S/C13H24O2/c1-9-6-7-11(13(3,4)5)12(8-9)15-10(2)14/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate?
[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate has a molecular weight of 212.33 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate is sourced from PubChem (CID 58788414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).