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

C15H23NO6 — CID 88777202

IUPAC6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)CN(O)O
InChIInChI=1S/C15H23NO6/c1-8(7-16(21)22)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,21-22H,6-7H2,1-5H3
InChIKeyHEDBPTWJNINBCH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.05
Rot. Bonds5

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

6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 88777202) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID88777202
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)CN(O)O
InChIInChI=1S/C15H23NO6/c1-8(7-16(21)22)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,21-22H,6-7H2,1-5H3
InChIKeyHEDBPTWJNINBCH-UHFFFAOYSA-N
XLogP1.05
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.05
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-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 88777202) is 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O)CN(O)O.
What is the InChIKey of 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is HEDBPTWJNINBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-8(7-16(21)22)6-9(17)10-11(18)14(2,3)13(20)15(4,5)12(10)19/h8,10,21-22H,6-7H2,1-5H3.
What are the key properties of 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 313.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 88777202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).