5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione

C14H23NO4 — CID 137402707

IUPAC5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCC(C)/C(=N\O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C14H23NO4/c1-7(2)9(15-19)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8,10,16,19H,1-6H3/b15-9+
InChIKeyNPOHBRJOBOKAIP-OQLLNIDSSA-N
MW269.34 g/mol
LogP1.65
Rot. Bonds2

About 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione

5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione (PubChem CID 137402707) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione
PubChem CID137402707
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione
SMILESCC(C)/C(=N\O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O
InChIInChI=1S/C14H23NO4/c1-7(2)9(15-19)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8,10,16,19H,1-6H3/b15-9+
InChIKeyNPOHBRJOBOKAIP-OQLLNIDSSA-N
XLogP1.65
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-hydroxy-5-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,3-dimethyl-2,6-dioxo-3-[2-[1,3,3-trimethyl-2,4,6-trioxo-5-(propan-2-ylamino)cyclohexyl]ethyl]cyclohexyl]ethyl]-6-(1-hydroxy-2-methylpropyl)-2,4,4-trimethylcyclohexane-1,3,5-trione
CID 155208526
5-hydroxy-6-(1-hydroxy-2-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3-dione
CID 137402922
6-[butan-2-yl(hydroxy)amino]-5-hydroxy-2,2,4,4-tetramethylcyclohexane-1,3-dione
CID 137402191
2,2,4,4-tetramethyl-6-(3-methylbutan-2-ylamino)cyclohexane-1,3,5-trione
CID 59996056
6-(1-hydroxy-3-methylbutyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 59518430
6-(3,3-dibromo-2-methylpropanoyl)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 142512673
(1S,4S,5S)-1-bromo-4-hydroxy-3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-one
CID 102425615
6-[4-(dihydroxyamino)-3-methylbutanoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 88777202
3-hydroxy-5,5-dimethyl-2-(2-methylpropanoyl)cyclohexan-1-one
CID 146330801
2-methyl-N-(3,3,5,5-tetramethyl-2,6-dimethylidene-4-oxocyclohexyl)propanamide
CID 59996055
3,3,5-trimethylpyrrolidine-2,4-dione
CID 55299893
2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione
CID 45093220

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The IUPAC name of 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione (CID 137402707) is 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione is CC(C)/C(=N\O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1O.
What is the InChIKey of 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione?
The InChIKey is NPOHBRJOBOKAIP-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7(2)9(15-19)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8,10,16,19H,1-6H3/b15-9+.
What are the key properties of 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione?
5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3-dione is sourced from PubChem (CID 137402707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).