(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one

C13H21NO2 — CID 7068005

IUPAC(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESCCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\C
InChIInChI=1S/C13H21NO2/c1-5-6-10(15)12-9(14-4)7-13(2,3)8-11(12)16/h12H,5-8H2,1-4H3/b14-9+/t12-/m0/s1
InChIKeyHUXLIUWFIJDYDG-IGVUGNCQSA-N
MW223.32 g/mol
LogP2.43
Rot. Bonds3

About (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one

(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one (PubChem CID 7068005) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one
PubChem CID7068005
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESCCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\C
InChIInChI=1S/C13H21NO2/c1-5-6-10(15)12-9(14-4)7-13(2,3)8-11(12)16/h12H,5-8H2,1-4H3/b14-9+/t12-/m0/s1
InChIKeyHUXLIUWFIJDYDG-IGVUGNCQSA-N
XLogP2.43
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The IUPAC name of (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one (CID 7068005) is (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one.
What is the SMILES notation for (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The canonical SMILES for (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one is CCCC(=O)[C@H]1C(=O)CC(C)(C)C/C1=N\C.
What is the InChIKey of (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The InChIKey is HUXLIUWFIJDYDG-IGVUGNCQSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-6-10(15)12-9(14-4)7-13(2,3)8-11(12)16/h12H,5-8H2,1-4H3/b14-9+/t12-/m0/s1.
What are the key properties of (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one?
(2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butanoyl-5,5-dimethyl-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 7068005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).