2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

C13H21NO2 — CID 7307938

IUPAC2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/C(C)(C)C)C(=O)C1
InChIInChI=1S/C13H21NO2/c1-12(2,3)14-8-9-10(15)6-13(4,5)7-11(9)16/h8-9H,6-7H2,1-5H3/b14-8+
InChIKeyGZWAJSSLOJARIX-RIYZIHGNSA-N
MW223.32 g/mol
LogP2.43
Rot. Bonds1

About 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione

2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7307938) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7307938
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/C(C)(C)C)C(=O)C1
InChIInChI=1S/C13H21NO2/c1-12(2,3)14-8-9-10(15)6-13(4,5)7-11(9)16/h8-9H,6-7H2,1-5H3/b14-8+
InChIKeyGZWAJSSLOJARIX-RIYZIHGNSA-N
XLogP2.43
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione (CID 7307938) is 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/C(C)(C)C)C(=O)C1.
What is the InChIKey of 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is GZWAJSSLOJARIX-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)14-8-9-10(15)6-13(4,5)7-11(9)16/h8-9H,6-7H2,1-5H3/b14-8+.
What are the key properties of 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7307938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).