trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one

C9H16O2 — CID 101153660

IUPACtrans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one
SMILESCC[C@@H]1C(=O)CCC[C@]1(C)O
InChIInChI=1S/C9H16O2/c1-3-7-8(10)5-4-6-9(7,2)11/h7,11H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyUIHFYLIFXSRVLU-APPZFPTMSA-N
MW156.22 g/mol
LogP1.52
Rot. Bonds1

About trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one

trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one (PubChem CID 101153660) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one
PubChem CID101153660
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one
SMILESCC[C@@H]1C(=O)CCC[C@]1(C)O
InChIInChI=1S/C9H16O2/c1-3-7-8(10)5-4-6-9(7,2)11/h7,11H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyUIHFYLIFXSRVLU-APPZFPTMSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one (CID 101153660) is trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one is CC[C@@H]1C(=O)CCC[C@]1(C)O.
What is the InChIKey of trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one?
The InChIKey is UIHFYLIFXSRVLU-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-7-8(10)5-4-6-9(7,2)11/h7,11H,3-6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one?
trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 101153660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).