6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C14H21NO6 — CID 88777652

IUPAC6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CN(O)O)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H21NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8,20-21H,6H2,1-5H3
InChIKeySJSFCHYVZXDDHH-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.66
Rot. Bonds4

About 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 88777652) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID88777652
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CN(O)O)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H21NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8,20-21H,6H2,1-5H3
InChIKeySJSFCHYVZXDDHH-UHFFFAOYSA-N
XLogP0.66
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 88777652) is 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(CN(O)O)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is SJSFCHYVZXDDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8,20-21H,6H2,1-5H3.
What are the key properties of 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 299.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dihydroxyamino)-2-methylpropanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 88777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).