trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one

C12H20O2 — CID 71383809

IUPACtrans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
SMILESC[C@@H]1C(=O)CCC[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-9(6-5-7-10(8)13)11(14)12(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeySLSGYCILEUOYDP-IUCAKERBSA-N
MW196.29 g/mol
LogP2.61
Rot. Bonds1

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

trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one (PubChem CID 71383809) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
PubChem CID71383809
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametrans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
SMILESC[C@@H]1C(=O)CCC[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-8-9(6-5-7-10(8)13)11(14)12(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeySLSGYCILEUOYDP-IUCAKERBSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one (CID 71383809) is trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one is C[C@@H]1C(=O)CCC[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one?
The InChIKey is SLSGYCILEUOYDP-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-9(6-5-7-10(8)13)11(14)12(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one?
trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 71383809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).