6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C15H23NO5 — CID 88777632

IUPAC6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CNO)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H23NO5/c1-8(7-16-21)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,16,21H,6-7H2,1-5H3
InChIKeySTZCBMYXVFVNIP-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.95
Rot. Bonds5

About 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 88777632) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID88777632
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CNO)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H23NO5/c1-8(7-16-21)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,16,21H,6-7H2,1-5H3
InChIKeySTZCBMYXVFVNIP-UHFFFAOYSA-N
XLogP0.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 88777632) is 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(CNO)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is STZCBMYXVFVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-8(7-16-21)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,16,21H,6-7H2,1-5H3.
What are the key properties of 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 297.35 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 88777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).