cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one

C11H20O — CID 131107477

IUPACcis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)[C@@H](C)CC1(C)C
InChIInChI=1S/C11H20O/c1-5-9-6-10(12)8(2)7-11(9,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyLJCJKUVIDKWUPR-IUCAKERBSA-N
MW168.28 g/mol
LogP3.04
Rot. Bonds1

About cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one

cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one (PubChem CID 131107477) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
PubChem CID131107477
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Namecis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)[C@@H](C)CC1(C)C
InChIInChI=1S/C11H20O/c1-5-9-6-10(12)8(2)7-11(9,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyLJCJKUVIDKWUPR-IUCAKERBSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one?
The IUPAC name of cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one (CID 131107477) is cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one?
The canonical SMILES for cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one is CC[C@H]1CC(=O)[C@@H](C)CC1(C)C.
What is the InChIKey of cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one?
The InChIKey is LJCJKUVIDKWUPR-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O/c1-5-9-6-10(12)8(2)7-11(9,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one?
cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one has a molecular weight of 168.28 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 131107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).