[(1R,3R)-3-tert-butylcyclohexyl] acetate

C12H22O2 — CID 22861757

IUPAC[(1R,3R)-3-tert-butylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](C(C)(C)C)C1
InChIInChI=1S/C12H22O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyNHUNEDUXIBOQML-GHMZBOCLSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds1

About [(1R,3R)-3-tert-butylcyclohexyl] acetate

[(1R,3R)-3-tert-butylcyclohexyl] acetate (PubChem CID 22861757) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1R,3R)-3-tert-butylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-tert-butylcyclohexyl] acetate
PubChem CID22861757
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1R,3R)-3-tert-butylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](C(C)(C)C)C1
InChIInChI=1S/C12H22O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyNHUNEDUXIBOQML-GHMZBOCLSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-tert-butylcyclohexyl] acetate?
The IUPAC name of [(1R,3R)-3-tert-butylcyclohexyl] acetate (CID 22861757) is [(1R,3R)-3-tert-butylcyclohexyl] acetate.
What is the SMILES notation for [(1R,3R)-3-tert-butylcyclohexyl] acetate?
The canonical SMILES for [(1R,3R)-3-tert-butylcyclohexyl] acetate is CC(=O)O[C@@H]1CCC[C@@H](C(C)(C)C)C1.
What is the InChIKey of [(1R,3R)-3-tert-butylcyclohexyl] acetate?
The InChIKey is NHUNEDUXIBOQML-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of [(1R,3R)-3-tert-butylcyclohexyl] acetate?
[(1R,3R)-3-tert-butylcyclohexyl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-tert-butylcyclohexyl] acetate is sourced from PubChem (CID 22861757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).