[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate

C11H18O3 — CID 71394308

IUPAC[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H](C)CC1(C)C
InChIInChI=1S/C11H18O3/c1-7-5-9(13)10(14-8(2)12)11(3,4)6-7/h7,10H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyQAZZLLWHPAYLBK-GMSGAONNSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds1

About [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate

[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate (PubChem CID 71394308) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
PubChem CID71394308
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H](C)CC1(C)C
InChIInChI=1S/C11H18O3/c1-7-5-9(13)10(14-8(2)12)11(3,4)6-7/h7,10H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyQAZZLLWHPAYLBK-GMSGAONNSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate?
The IUPAC name of [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate (CID 71394308) is [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate is CC(=O)O[C@@H]1C(=O)C[C@@H](C)CC1(C)C.
What is the InChIKey of [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate?
The InChIKey is QAZZLLWHPAYLBK-GMSGAONNSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-5-9(13)10(14-8(2)12)11(3,4)6-7/h7,10H,5-6H2,1-4H3/t7-,10-/m1/s1.
What are the key properties of [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate?
[(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2,2,4-trimethyl-6-oxocyclohexyl] acetate is sourced from PubChem (CID 71394308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).