[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate

C12H22O3 — CID 102202477

IUPAC[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C12H22O3/c1-8-5-6-10(12(3,4)14)11(7-8)15-9(2)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1
InChIKeyPWNHXIRVOULVMR-INTQDDNPSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds2

About [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate

[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate (PubChem CID 102202477) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate
PubChem CID102202477
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)O
InChIInChI=1S/C12H22O3/c1-8-5-6-10(12(3,4)14)11(7-8)15-9(2)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1
InChIKeyPWNHXIRVOULVMR-INTQDDNPSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate (CID 102202477) is [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate is CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)O.
What is the InChIKey of [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate?
The InChIKey is PWNHXIRVOULVMR-INTQDDNPSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-5-6-10(12(3,4)14)11(7-8)15-9(2)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11+/m0/s1.
What are the key properties of [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate?
[(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate has a molecular weight of 214.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl] acetate is sourced from PubChem (CID 102202477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).