[(1S,2S)-2-tert-butylcyclohexyl] acetate

C12H22O2 — CID 21116400

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

About [(1S,2S)-2-tert-butylcyclohexyl] acetate

[(1S,2S)-2-tert-butylcyclohexyl] acetate (PubChem CID 21116400) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1S,2S)-2-tert-butylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-tert-butylcyclohexyl] acetate
PubChem CID21116400
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1S,2S)-2-tert-butylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@H]1C(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyFINOAUDUYKVGDS-MNOVXSKESA-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 [(1S,2S)-2-tert-butylcyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-tert-butylcyclohexyl] acetate (CID 21116400) is [(1S,2S)-2-tert-butylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-tert-butylcyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-tert-butylcyclohexyl] acetate is CC(=O)O[C@H]1CCCC[C@H]1C(C)(C)C.
What is the InChIKey of [(1S,2S)-2-tert-butylcyclohexyl] acetate?
The InChIKey is FINOAUDUYKVGDS-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of [(1S,2S)-2-tert-butylcyclohexyl] acetate?
[(1S,2S)-2-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 [(1S,2S)-2-tert-butylcyclohexyl] acetate is sourced from PubChem (CID 21116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).