trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one

C11H20O2 — CID 167092961

IUPACtrans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
SMILESCC[C@@]1(O)[C@@H](C)C(=O)CCC1(C)C
InChIInChI=1S/C11H20O2/c1-5-11(13)8(2)9(12)6-7-10(11,3)4/h8,13H,5-7H2,1-4H3/t8-,11+/m0/s1
InChIKeyIYSOIPWJYSDAMI-GZMMTYOYSA-N
MW184.28 g/mol
LogP2.15
Rot. Bonds1

About trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one

trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one (PubChem CID 167092961) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
PubChem CID167092961
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametrans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
SMILESCC[C@@]1(O)[C@@H](C)C(=O)CCC1(C)C
InChIInChI=1S/C11H20O2/c1-5-11(13)8(2)9(12)6-7-10(11,3)4/h8,13H,5-7H2,1-4H3/t8-,11+/m0/s1
InChIKeyIYSOIPWJYSDAMI-GZMMTYOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one?
The IUPAC name of trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one (CID 167092961) is trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one is CC[C@@]1(O)[C@@H](C)C(=O)CCC1(C)C.
What is the InChIKey of trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one?
The InChIKey is IYSOIPWJYSDAMI-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-11(13)8(2)9(12)6-7-10(11,3)4/h8,13H,5-7H2,1-4H3/t8-,11+/m0/s1.
What are the key properties of trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one?
trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 167092961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).